Intermolecular Hydrogen-Bonding Effects on the Amide Oxygen Electric-Field-Gradient and Chemical Shielding Tensors of Benzamide

2000 ◽  
Vol 122 (17) ◽  
pp. 4215-4216 ◽  
Author(s):  
Gang Wu ◽  
Kazuhiko Yamada ◽  
Shuan Dong ◽  
Hiltrud Grondey
Keyword(s):  
Hydrogen Bonding ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Intermolecular Hydrogen Bonding ◽  
Chemical Shielding ◽  
Shielding Tensors

The C–H···O Hydrogen Bonding Effects on the 17O Electric Field Gradient and Chemical Shielding Tensors in Crystalline 1-Methyluracil: A DFT Study

2006 ◽  
Vol 61 (7-8) ◽  
pp. 383-388 ◽  
Author(s):  
Tayyebeh Partovi ◽  
Mahmoud Mirzaei ◽  
Nasser L. Hadipour
Keyword(s):  
Hydrogen Bonding ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Geometry Optimization ◽  
Neutron Diffraction Study ◽  
Functional Study ◽  
Chemical Shielding ◽  
Shielding Tensors

A density functional study was carried out to investigate the C-H···O hydrogen bonding effects on the 17O electric field gradient and chemical shielding tensors in crystalline 1-methyluracil. Since the structural coordinates were obtained from a neutron diffraction study, no geometry optimization was needed in performing the calculations. It is demonstrated that C-H···O hydrogen bonding has different influences on O2 and O4 EFG and CS tensors. In the tetramer model of 1-methyluracil, which is much closer to the real crystalline phase, the influence of C-H···O on the O4 EFG and CS tensors is significant, whereas this influence is negligible for O2.

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