Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (351 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
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Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037045243&partnerID=40&md5=81c1f2f27f4b058c1b1e0966bf22bebc
Keywords: Intermolecular Hydrogen Bridges, Boundary Conditions, Computational Methods, Dimers, Magnetic Couplings, Mathematical Models, Molecular Crystals, Molecular Structure, Optimization, Paramagnetic Resonance, Probability Density Function, Nitrogen Oxides, Nitroxide, Article, Binding Affinity, Calculation, Chemical Structure, Crystal Structure, Dimerization, Electron Spin Resonance, Mathematical Analysis, Mathematical Computing, Molecular Interaction, Molecular Model, Neutron Radiation, Reliability, Structure Analysis,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, 1-80126 Napoli, Italy
Department of Chemistry, Center for Nanoscale Science and Technology, Rice University, Mail Stop 60, Houston, TX 77005-1892, United States
References:
Not available.
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037045243&partnerID=40&md5=81c1f2f27f4b058c1b1e0966bf22bebc
Keywords: Intermolecular Hydrogen Bridges, Boundary Conditions, Computational Methods, Dimers, Magnetic Couplings, Mathematical Models, Molecular Crystals, Molecular Structure, Optimization, Paramagnetic Resonance, Probability Density Function, Nitrogen Oxides, Nitroxide, Article, Binding Affinity, Calculation, Chemical Structure, Crystal Structure, Dimerization, Electron Spin Resonance, Mathematical Analysis, Mathematical Computing, Molecular Interaction, Molecular Model, Neutron Radiation, Reliability, Structure Analysis,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, 1-80126 Napoli, Italy
Department of Chemistry, Center for Nanoscale Science and Technology, Rice University, Mail Stop 60, Houston, TX 77005-1892, United States
References:
Not available.
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
The structure and magnetic properties of one-dimensional chains of representative nitroxides have been studied by a density functional model employing periodic boundary conditions. The optimized geometries are in better agreement with experiments than those obtained from optimizations of model dimeric systems. The spin populations and isotropic hyperfine couplings compare well with the values measured by polarized neutron and electron spin resonance experiments. Magnetic couplings computed by the broken symmetry approach reproduce the ferro- or antiferromagnetic behavior of different nitroxides derived from experiments, These results point out the reliability of the computational model and the significant tuning of all the magnetic properties by intermolecular hydrogen bridges.
The structure and magnetic properties of one-dimensional chains of representative nitroxides have been studied by a density functional model employing periodic boundary conditions. The optimized geometries are in better agreement with experiments than those obtained from optimizations of model dimeric systems. The spin populations and isotropic hyperfine couplings compare well with the values measured by polarized neutron and electron spin resonance experiments. Magnetic couplings computed by the broken symmetry approach reproduce the ferro- or antiferromagnetic behavior of different nitroxides derived from experiments, These results point out the reliability of the computational model and the significant tuning of all the magnetic properties by intermolecular hydrogen bridges.
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
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15 Records (13 excluding Abstracts).
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Total impact factor: 78.457 (72.264 excluding Abstracts).
Total 5 year impact factor: 116.804 (110.64 excluding Abstracts).
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