The C-H...O hydrogen bonding effects on the 17O electric field gradient and chemical shielding tensors in crystalline 1-methyluracil:: A DFT study

被引：16
|
作者：
Partovi, Tayyebeh
Mirzaei, Mahmoud
Hadipour, Nasser L.
机构：
[1] Tarbiat Modares Univ, Dept Chem, Tehran, Iran
[2] Payame Noor Univ, Dept Chem, Tehran, Iran
来源：
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 2006年 / 61卷 / 7-8期
关键词：
DFT; C-(HO)-O-... hydrogen bonding; electric field gradient tensor; chemical shielding tensor; 1-methyluracil;
D O I：
10.1515/zna-2006-7-812
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A density functional study was carried out to investigate the C-(HO)-O-... hydrogen bonding effects on the O-17 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-(HO)-O-... hydrogen bonding has different influences on O-2 and O-4 EFG and CS tensors. In the tetramer model of 1-methyluracil, which is much closer to the real crystalline phase, the influence of C-(HO)-O-... on the O4 EFG and CS tensors is significant, whereas this influence is negligible for O2.
引用
收藏
页码：383 / 388
页数：6
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