@article{59842,
author = {{Kothe, Linda and Kloß, Marvin and Wagner, Tobias and Wengenroth, Marc and Poeplau, Michael and Ester, Stephan and Tiemann, Michael}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
number = {{19}},
pages = {{9239--9245}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Temperature Studies of Zinc Tin Oxide Photoluminescence for Optical O2 Sensing}}},
doi = {{10.1021/acs.jpcc.5c01678}},
volume = {{129}},
year = {{2025}},
}
@article{52534,
author = {{Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
number = {{8}},
pages = {{3525--3532}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers}}},
doi = {{10.1021/acs.jpcc.3c07513}},
volume = {{128}},
year = {{2024}},
}
@article{61259,
author = {{Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
number = {{8}},
pages = {{3525--3532}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers}}},
doi = {{10.1021/acs.jpcc.3c07513}},
volume = {{128}},
year = {{2024}},
}
@article{61357,
author = {{Krenz, Marvin and Sanna, Simone and Gerstmann, Uwe and Schmidt, Wolf Gero}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
number = {{41}},
pages = {{17774--17778}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells}}},
doi = {{10.1021/acs.jpcc.4c05446}},
volume = {{128}},
year = {{2024}},
}
@article{49356,
author = {{Moffitt, Stephanie L. and Cao, Chuntian and Van Hest, Maikel F. A. M. and Schelhas, Laura T. and Steinrück, Hans-Georg and Toney, Michael F.}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
number = {{47}},
pages = {{23099–23108}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing}}},
doi = {{10.1021/acs.jpcc.3c06410}},
volume = {{127}},
year = {{2023}},
}
@article{54850,
author = {{Meier, Lukas and Schmidt, Wolf Gero}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
number = {{4}},
pages = {{1973--1980}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties}}},
doi = {{10.1021/acs.jpcc.2c07316}},
volume = {{127}},
year = {{2023}},
}
@article{64008,
abstract = {{The tailored design of bioactive materials based on cellulose or paper is still a challenging task. It requires detailed knowledge of the structure and interaction of the biofunctionalization with the carrier material at the nanoscale. In this work, the small peptide sequence Acetyl-Pro-Ala-Phe-Gly-OH (peptide 1) that can serve as a model for biofunctionalization is synthesized via solid-phase peptide synthesis, purified, and characterized by high-performance liquid chromatography (HPLC) and mass spectrometry (MS). The as-obtained peptide is bound to microcrystalline cellulose (MCC) via a wet chemical approach. Quantification of the peptide on the MCC carrier is performed by replacing l-proline (Pro) in the peptide sequence by 4-fluoro-l-proline (Pro(19F)) (peptide 2) and applying 19F magic angle spinning nuclear magnetic resonance (MAS NMR). Detailed characterization of the model system is provided by using 1H → 13C cross-polarization magic angle spinning (CP MAS NMR) combined with dynamic nuclear polarization (DNP) to enhance sensitivity. Analysis of the binding of the peptide on MCC necessitates the replacement of l-glycine (Gly) in the sequence by 13C-labeled l-glycine (Gly(13C)) (peptide 3). DNP-enhanced 13C–13C correlation experiments carried out with dipolar assisted rotational resonance (DARR) are then used to analyze the proximity between the model peptide and the MCC carrier. The strength of the dipolar coupling is estimated from the DNP-enhanced 1H → 13C CP MAS double-quantum rotational resonance (DQrotres) experiment. The obtained dipolar coupling between the 13C═O carbon of peptide 3 and the C6 carbon of the cellulose is equal to a carbon–carbon distance of about two C–O bond lengths, which strongly suggests the binding of significant amounts of the peptide on MCC via an ester bond. The tailored design of bioactive materials based on cellulose or paper is still a challenging task. It requires detailed knowledge of the structure and interaction of the biofunctionalization with the carrier material at the nanoscale. In this work, the small peptide sequence Acetyl-Pro-Ala-Phe-Gly-OH (peptide 1) that can serve as a model for biofunctionalization is synthesized via solid-phase peptide synthesis, purified, and characterized by high-performance liquid chromatography (HPLC) and mass spectrometry (MS). The as-obtained peptide is bound to microcrystalline cellulose (MCC) via a wet chemical approach. Quantification of the peptide on the MCC carrier is performed by replacing l-proline (Pro) in the peptide sequence by 4-fluoro-l-proline (Pro(19F)) (peptide 2) and applying 19F magic angle spinning nuclear magnetic resonance (MAS NMR). Detailed characterization of the model system is provided by using 1H → 13C cross-polarization magic angle spinning (CP MAS NMR) combined with dynamic nuclear polarization (DNP) to enhance sensitivity. Analysis of the binding of the peptide on MCC necessitates the replacement of l-glycine (Gly) in the sequence by 13C-labeled l-glycine (Gly(13C)) (peptide 3). DNP-enhanced 13C–13C correlation experiments carried out with dipolar assisted rotational resonance (DARR) are then used to analyze the proximity between the model peptide and the MCC carrier. The strength of the dipolar coupling is estimated from the DNP-enhanced 1H → 13C CP MAS double-quantum rotational resonance (DQrotres) experiment. The obtained dipolar coupling between the 13C═O carbon of peptide 3 and the C6 carbon of the cellulose is equal to a carbon–carbon distance of about two C–O bond lengths, which strongly suggests the binding of significant amounts of the peptide on MCC via an ester bond.}},
author = {{Limprasart, Waranya and Höfler, Mark Valentin and Kunzmann, Nico and Rösler, Lorenz and Herr, Kevin and Breitzke, Hergen and Gutmann, Torsten}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
number = {{45}},
pages = {{22129–22138}},
publisher = {{American Chemical Society}},
title = {{{Peptides as Model Systems for Biofunctionalizations of Cellulose─Synthesis and Structural Characterization by Advanced Solid-State Nuclear Magnetic Resonance Techniques}}},
doi = {{10.1021/acs.jpcc.3c05068}},
volume = {{127}},
year = {{2023}},
}
@article{63987,
abstract = {{An efficient approach employing 4-dimethylaminopyridine and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride as the coupling reagent is presented, which enables the functionalization of cotton linter paper substrates with the 19F spin label N-boc-cis-4-fluoro-l-proline. This spin label can be easily quantified by 19F magic angle spinning (MAS) NMR experiments to determine its loading on paper substrates. During the functionalization, the spin label stays intact, as confirmed by the 1H–19F heterocorrelation (1H → 19F CP MAS FSLG HETCOR) experiments. In combination with dynamic nuclear polarization (19F MAS DNP), the N-boc-cis-4-fluoro-l-proline spin label allows us to inspect 1 μmol/g and even lower molecule loadings on paper substrates, providing a highly sensitive local probe to analyze the structure of biofunctionalizations at the nanoscale on paper substrates in the future. An efficient approach employing 4-dimethylaminopyridine and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride as the coupling reagent is presented, which enables the functionalization of cotton linter paper substrates with the 19F spin label N-boc-cis-4-fluoro-l-proline. This spin label can be easily quantified by 19F magic angle spinning (MAS) NMR experiments to determine its loading on paper substrates. During the functionalization, the spin label stays intact, as confirmed by the 1H–19F heterocorrelation (1H → 19F CP MAS FSLG HETCOR) experiments. In combination with dynamic nuclear polarization (19F MAS DNP), the N-boc-cis-4-fluoro-l-proline spin label allows us to inspect 1 μmol/g and even lower molecule loadings on paper substrates, providing a highly sensitive local probe to analyze the structure of biofunctionalizations at the nanoscale on paper substrates in the future.}},
author = {{Höfler, Mark V. and Limprasart, Waranya and Rösler, Lorenz and Fleckenstein, Max and Brodrecht, Martin and Herr, Kevin and Schäfer, Jan-Lukas and Biesalski, Markus and Breitzke, Hergen and Gutmann, Torsten}},
issn = {{1932-7447}},
journal = {{Journal of Physical Chemistry C}},
number = {{7}},
pages = {{3570–3578}},
publisher = {{American Chemical Society}},
title = {{{Fluorine-Labeled N-Boc-l-proline as a Marker for Solid-State NMR Characterization of Biofunctionalizations on Paper Substrates}}},
volume = {{127}},
year = {{2023}},
}
@article{63971,
abstract = {{The physicochemical effects of decorating pore walls of high surface area materials with functional groups are not sufficiently understood, despite the use of these materials in a multitude of applications such as catalysis, separations, or drug delivery. In this study, the influence of 3-amino-propyl triethoxysilane (APTES)-modified SBA-15 on the dynamics of deuterated ethylene glycol (EG-d4) is inspected by comparing three systems: EG-d4 in the bulk phase (sample 1), EG-d4 confined in SBA-15 (sample 2), and EG-d4 confined in SBA-15 modified with APTES (sample 3). The phase behavior (i.e., melting, crystallization, glass formation, etc.) of EG-d4 in these three systems is studied by differential scanning calorimetry. Through line shape analysis of the 2H solid-state NMR (2H ssNMR) spectra of the three systems recorded at different temperatures, two signal patterns, (i) a Lorentzian (liquid-like) and (ii) a Pake pattern (solid-like), are identified from which the distribution of activation energies for the dynamic processes is calculated employing a two-phase model. The physicochemical effects of decorating pore walls of high surface area materials with functional groups are not sufficiently understood, despite the use of these materials in a multitude of applications such as catalysis, separations, or drug delivery. In this study, the influence of 3-amino-propyl triethoxysilane (APTES)-modified SBA-15 on the dynamics of deuterated ethylene glycol (EG-d4) is inspected by comparing three systems: EG-d4 in the bulk phase (sample 1), EG-d4 confined in SBA-15 (sample 2), and EG-d4 confined in SBA-15 modified with APTES (sample 3). The phase behavior (i.e., melting, crystallization, glass formation, etc.) of EG-d4 in these three systems is studied by differential scanning calorimetry. Through line shape analysis of the 2H solid-state NMR (2H ssNMR) spectra of the three systems recorded at different temperatures, two signal patterns, (i) a Lorentzian (liquid-like) and (ii) a Pake pattern (solid-like), are identified from which the distribution of activation energies for the dynamic processes is calculated employing a two-phase model.}},
author = {{Haro Mares, Nadia B. and Brodrecht, Martin and Wissel, Till and Döller, Sonja C. and Rösler, Lorenz and Breitzke, Hergen and Hoffmann, Markus M. and Gutmann, Torsten and Buntkowsky, Gerd}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
number = {{39}},
pages = {{19735–19746}},
publisher = {{American Chemical Society}},
title = {{{Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR}}},
doi = {{10.1021/acs.jpcc.3c03671}},
volume = {{127}},
year = {{2023}},
}
@article{63946,
abstract = {{Two different mesoporous silica materials (SBA-15 and MCM 41) were impregnated with four different, commercially available surfactants, namely, E5, PEG 200, C10E6, and Triton X-100. Differential scanning calorimetry was employed to confirm the confinement of the surfactants in the pores of their host materials. Dynamic nuclear polarization enhanced solid state 13C magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra were recorded for these materials, showing that both the direct as well as the indirect polarization transfer pathways are active for the carbons of the polyethylene glycol moieties of the surfactants. The presence of the indirect polarization pathway implies the presence of molecular motion with correlation times faster than the inverse Larmor frequency of the observed signals. The intensities of the signals were determined, and an approach based on relative intensities was employed to ensure comparability throughout the samples. From these data, the interactions of the surfactants with the pore walls could be determined. Additionally, a model describing the surfactants’ arrangement in the pores was developed. It was concluded that all carbons of the hydrophilic surfactants, E5 and PEG 200, interact with the silica walls in a similar fashion, leading to similar polarization transfer pathway patterns for all observed signals. For the amphiphilic surfactants C10E6 and Triton X-100, the terminal hydroxyl group mediates the majority of the interactions with the pore walls and the polarizing agent. Two different mesoporous silica materials (SBA-15 and MCM 41) were impregnated with four different, commercially available surfactants, namely, E5, PEG 200, C10E6, and Triton X-100. Differential scanning calorimetry was employed to confirm the confinement of the surfactants in the pores of their host materials. Dynamic nuclear polarization enhanced solid state 13C magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra were recorded for these materials, showing that both the direct as well as the indirect polarization transfer pathways are active for the carbons of the polyethylene glycol moieties of the surfactants. The presence of the indirect polarization pathway implies the presence of molecular motion with correlation times faster than the inverse Larmor frequency of the observed signals. The intensities of the signals were determined, and an approach based on relative intensities was employed to ensure comparability throughout the samples. From these data, the interactions of the surfactants with the pore walls could be determined. Additionally, a model describing the surfactants’ arrangement in the pores was developed. It was concluded that all carbons of the hydrophilic surfactants, E5 and PEG 200, interact with the silica walls in a similar fashion, leading to similar polarization transfer pathway patterns for all observed signals. For the amphiphilic surfactants C10E6 and Triton X-100, the terminal hydroxyl group mediates the majority of the interactions with the pore walls and the polarizing agent.}},
author = {{Döller, Sonja C. and Brodrecht, Martin and Gutmann, Torsten and Hoffmann, Markus and Buntkowsky, Gerd}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
number = {{25}},
pages = {{12125–12134}},
publisher = {{American Chemical Society}},
title = {{{Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material}}},
doi = {{10.1021/acs.jpcc.3c01946}},
volume = {{127}},
year = {{2023}},
}
@article{33690,
author = {{Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
number = {{38}},
pages = {{16215--16226}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}}},
doi = {{10.1021/acs.jpcc.2c02984}},
volume = {{126}},
year = {{2022}},
}
@article{33651,
author = {{Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
number = {{25}},
pages = {{13749--13758}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}}},
doi = {{10.1021/acs.jpcc.1c03947}},
volume = {{125}},
year = {{2021}},
}
@article{41002,
abstract = {{Homogeneous catalysts immobilized on metal oxides often have different catalytic properties than in homogeneous solution. This can be either activating or deactivating and is often attributed to interactions of catalyst species with the metal oxide surface. However, few studies have ever demonstrated the effect that close associations of active sites with surfaces have on the catalytic activity. In this paper, we immobilize H2Ru(PPh3)2(Ph2P)2N–C3H6–Si(OEt)3 (3) on SiO2, Al2O3, and ZnO and interrogate the relationship to the surface using IR, MAS NMR, 1H–31P HETCOR, and XAS spectroscopies. We found that while there are close contacts between the P atoms of the complex and all three metal oxide surfaces, the Ru–H bond only reacts with oxygen bridges on SiO2 and Al2O3, forming new Ru–O bonds. In contrast, complex 3 stays intact on ZnO. Comparison of the catalytic activities of our immobilized species for CO2 hydrogenation to ethyl formate showed that Lewis acidic metal oxides activate, rather than deactivate, complex 3 in the order Al2O3 > ZnO > SiO2. The Lewis acidic sites on the metal oxide surfaces most likely increase the productivity by increasing the rate of esterification of formate intermediates.}},
author = {{Nguyen, Hoang-Huy and Li, Zheng and Enenkel, Toni and Hildebrand, Joachim and Bauer, Matthias and Dyballa, Michael and Estes, Deven P.}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
number = {{27}},
pages = {{14627--14635}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation}}},
doi = {{10.1021/acs.jpcc.1c02074}},
volume = {{125}},
year = {{2021}},
}
@article{29748,
author = {{Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
number = {{36}},
pages = {{20087--20093}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}}},
doi = {{10.1021/acs.jpcc.1c06320}},
volume = {{125}},
year = {{2021}},
}
@article{64051,
abstract = {{The efficiency of dynamic nuclear polarization (DNP) enhanced 19F MAS NMR spectroscopy without 19F-containing solvents and matrices, which transport polarization via 19F–19F spin diffusion, is demonstrated. By preventing solvent and matrix signals respectively masking the corresponding resonances, this enables the detection of fluorinated target molecules in nanomolar amounts. As model compound, 1,3,5-tris(2-fluoro-2-methylpropionylamino)benzene (F-BTA) is investigated in a frozen 1,1,2,2-tetrachloroethane (TCE) solution and incorporated into a matrix of isotactic polypropylene (i-PP). While the polarizing agent is homogeneously dissolved within the frozen solution, for the i-PP/F-BTA blend, it is distributed via the incipient wetness impregnation (IWI) technique. For the frozen solutions with an F-BTA concentration of 187.5 mM an εon/off of 260 was obtained. For F-BTA concentrations of 10 and 2.5 mM the sensitivity trend suggests even higher DNP gains. The substantial enhancements could be achieved by direct polarization transfer over distances up to at least 20 Å, derived from a simple geometric model assuming a homogeneous solution, engaging a large part of the sample volume. Cross-polarization (CP) to 13C nuclei allowed selection of the NMR spectroscopic resonances of the minority species in the i-PP/F-BTA blend suppressing the otherwise dominating resonances of the IWI solvent and the polymer matrix. The possibility of exciting 19F via DNP directly and of transferring the polarization to other heteronuclei within close proximity enables spatial spectral editing to clear up spectra otherwise crowded by matrix and solvent signals. We thus expect direct polarization transfer techniques for DNP enhanced NMR spectroscopy to become more important in the future.}},
author = {{van der Zwan, Kasper P. and Riedel, Wiebke and Aussenac, Fabien and Reiter, Christian and Kreger, Klaus and Schmidt, Hans-Werner and Risse, Thomas and Gutmann, Torsten and Senker, Jürgen}},
issn = {{1932-7447}},
journal = {{Journal of Physical Chemistry C}},
number = {{13}},
pages = {{7287–7296}},
publisher = {{American Chemical Society}},
title = {{{19F MAS DNP for Probing Molecules in Nanomolar Concentrations: Direct Polarization as Key for Solid-State NMR Spectra without Solvent and Matrix Signals}}},
doi = {{10.1021/acs.jpcc.1c01167}},
volume = {{125}},
year = {{2021}},
}
@article{64046,
abstract = {{The synthesis of a novel immobilized Wilkinson’s catalyst [SiO2∼PvPy-Wilk] is presented. The support material of this catalyst consists of silica particles that are modified with polymer brushes carrying pyridyl moieties that enable the coordination of Wilkinson’s catalyst. The synthesis of this catalyst is monitored by 1D and 2D multinuclear solid-state NMR techniques to confirm the success of the immobilization. The [SiO2∼PvPy-Wilk] catalyst is then tested in the hydrogenation of styrene, and its reusability is inspected showing that significant structural changes after several reaction cycles yield an activation of the catalyst. Finally, the catalyst is tested in PHIP experiments giving rise to about 200-fold enhancement of the signals of the hydrogenation product ethylbenzene.}},
author = {{Srour, Mohamad and Hadjiali, Sara and Brunnengräber, Kai and Weidler, Heiko and Xu, Yeping and Breitzke, Hergen and Gutmann, Torsten and Buntkowsky, Gerd}},
issn = {{1932-7447}},
journal = {{Journal of Physical Chemistry C}},
number = {{13}},
pages = {{7178–7187}},
publisher = {{American Chemical Society}},
title = {{{A Novel Wilkinson’s Type Silica Supported Polymer Catalyst: Insights from Solid-State NMR and Hyperpolarization Techniques}}},
doi = {{10.1021/acs.jpcc.1c00112}},
volume = {{125}},
year = {{2021}},
}
@article{64016,
abstract = {{Bacterial cellulose (BC) combined with organo-bridged porous silica nanoparticles offers potential opportunities to develop smart hybrid materials such as advanced drug delivery nanosystems. This work reports the preparation of bacterial cellulose membrane (BCM) and their modification by in situ methodology with the organo-bridged precursor 1,4-bis(triethoxysilyl)benzene (BTEB). BTEB was successfully incorporated into the BCM, and spherical hybrid silica nanoparticles with heterogeneous particle size (30–100 nm) and probably porous structure were formed and characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared–attenuated total reflectance (FTIR-ATR), thermogravimetric analysis (TGA), and solid state nuclear magnetic resonance (NMR). We further combined solid-state NMR with dynamic nuclear polarization (DNP) to achieve sensitivity enhancement and to selectively enhance the NMR signal of the hydrophobic BTEB moieties on the BCM surface. This allowed us to get more detailed structural information about the BTEB–BCM multicomponent material.}},
author = {{Monteiro, Andreia S. and Oliveira, Marcos and Santagneli, Silvia and Carcel, Carole and Gutmann, Torsten and Buntkowsky, Gerd and Man, Michel Wong Chi and Barud, Hernane S. and Ribeiro, Sidney J. L.}},
issn = {{1932-7447}},
journal = {{Journal of Physical Chemistry C}},
number = {{8}},
pages = {{4498–4508}},
publisher = {{American Chemical Society}},
title = {{{Modification of Bacterial Cellulose Membrane with 1,4-Bis(triethoxysilyl)benzene: A Thorough Physical–Chemical Characterization Study}}},
doi = {{10.1021/acs.jpcc.0c09837}},
volume = {{125}},
year = {{2021}},
}
@article{63992,
abstract = {{Solid-state NMR combined with dynamic nuclear polarization (DNP NMR) is used to study hydration processes in tricalcium silicate (Ca3SiO5, abbreviated as C3S) samples. The studied C3S samples have experienced early stage hydration (1–30 h) and slow aging (9 years) processes. The appearance of Q3 and Q4 lines in the 29Si MAS and 1H → 29Si CP MAS NMR spectra obtained for partly hydrated C3S samples indicated the formation of amorphous silica which corresponds to their carbonation, which was corroborated by complementary FTIR data. Significant DNP signal enhancements obtained for the studied samples allowed to further investigate the C3S carbonation process in detail employing the 1H → 29Si CP MAS FSLG HETCOR technique. Finally, DNP enhanced 1H → 13C CP MAS and 1H → 13C CP MAS FSLG HETCOR techniques enabled to directly observe the formation of carbonate moieties in partly hydrated C3S samples.}},
author = {{Klimavicius, Vytautas and Hilbig, Harald and Gutmann, Torsten and Buntkowsky, Gerd}},
issn = {{1932-7447}},
journal = {{Journal of Physical Chemistry C}},
number = {{13}},
pages = {{7321–7328}},
publisher = {{American Chemical Society}},
title = {{{Direct Observation of Carbonate Formation in Partly Hydrated Tricalcium Silicate by Dynamic Nuclear Polarization Enhanced NMR Spectroscopy}}},
doi = {{10.1021/acs.jpcc.0c10382}},
volume = {{125}},
year = {{2021}},
}
@article{63986,
abstract = {{13C and 15N solid-state nuclear magnetic resonance (NMR) combined with dynamic nuclear polarization (DNP) is used to investigate the structure of dye-doped biopolymer-based materials that can be used in amplified spontaneous emission (ASE) experiments. By comparing calligraphic paper prepared from cellulose and scaffolds prepared from chitosan as substrates, differences in the interactions of the carrier material with the dye molecule Calcofluor White are obtained. These are most probably induced by structural changes of the carrier material due to its interaction with water forming hydrogen bonds. Such structural differences may explain the obtained variation of the emission wavelength of Calcofluor White doped on these substrates in ASE experiments.}},
author = {{Höfler, Mark V. and Hoinka, Nicolai and Schäfer, Timmy and Horn, Marilia and Aussenac, Fabien and Fuhrmann-Lieker, Thomas and Gutmann, Torsten}},
issn = {{1932-7447}},
journal = {{Journal of Physical Chemistry C}},
number = {{39}},
pages = {{21550–21558}},
publisher = {{American Chemical Society}},
title = {{{Light Amplification Materials Based on Biopolymers Doped with Dye Molecules—Structural Insights from 15N and 13C Solid-State Dynamic Nuclear Polarization}}},
doi = {{10.1021/acs.jpcc.1c06737}},
volume = {{125}},
year = {{2021}},
}
@article{63947,
abstract = {{The interactions of molecules such as surfactants with solid interfaces are not sufficiently understood since their study is challenging with standard spectroscopic methods. In this work, octanol-d17 as a model system confined in the mesopores of SBA-15 is studied by variable temperature deuterium solid-state NMR, and the findings are compared to those of bulk octanol-d17. The magic angle spinning (MAS) as well as the static, nonspinning case, are investigated, showing that the described observations are independent of the applied NMR method. The 2H NMR spectra of both the bulk and the confined octanol-d17 show a large and a small quadrupolar Pake pattern below the melting point, suggesting a rigid conformation of the observed molecules with a 3-fold jump motion of the terminal CD3-group. Apart from the melting of the solid, no other phase transition is observed for either sample. The confined octanol-d17 forms a pore solid, exhibiting a melting point 38 K lower than bulk octanol-d17. The interactions of the molecule with the mesoporous SBA-15 bring about a distribution of activation energies for the melting process, resulting in a gradual melting process.}},
author = {{Döller, Sonja C. and Brodrecht, Martin and Haro Mares, Nadia B. and Breitzke, Hergen and Gutmann, Torsten and Hoffmann, Markus and Buntkowsky, Gerd}},
issn = {{1932-7447}},
journal = {{Journal of Physical Chemistry C}},
number = {{45}},
pages = {{25155–25164}},
publisher = {{American Chemical Society}},
title = {{{Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15}}},
doi = {{10.1021/acs.jpcc.1c05873}},
volume = {{125}},
year = {{2021}},
}