The C-H···O Hydrogen Bonding Effects on the 17 O Electric Field Gradient and Chemical Shielding Tensors in Crystalline 1-Methyluracil: A DFT Study
作者： Nasser L. Hadipour , Tayyebeh Partovi , Mahmoud Mirzaei
关键词: Computational chemistry 、 Chemical shielding 、 Phase (matter) 、 Energy minimization 、 Neutron diffraction 、 Hydrogen bond 、 Tetramer 、 Physical chemistry 、 Electric field gradient 、 Chemistry
摘要: the structural coordinates were obtained from a neutron diffraction study, no geometry optimization was needed in performing calculations. It is demonstrated that C–H···O hydrogen bonding has different influences on O2 and O4 EFG CS tensors. In tetramer model of 1-methyluracil, which much closer to real crystalline phase, influence tensors significant, whereas this negligible for O2.
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znaturforsch.com 参考文章(1)
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