Solvent effects on 13C and 15N shielding tensors of nitroimidazoles in the condensed phase:: a sequential molecular dynamics/quantum mechanics study

被引：48
|
作者：
Ramalho, TC
da Cunha, EFF
de Alencastro, RB
机构：
[1] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
[2] Univ Fed Rio de Janeiro, Inst Quim, Dept Quim Organ, Phys Organ Chem Grp, BR-21949900 Rio De Janeiro, Brazil
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2004年 / 16卷 / 34期
关键词：
D O I：
10.1088/0953-8984/16/34/015
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
N-15-and C-13 NMR chemical shifts for three nitroimidazoles have been calculated and compared with experimental data. The solvent effects on NMR spectra were simulated with the polarizable continuum model (PCM) and an alternative sequential molecular dynamics/quantum mechanics methodology (S-MD/QM). The sampling of the structures for the quantum mechanical calculations is made by using the interval of statistical correlation obtained from the autocorrelation function of the energy. Magnetic shielding tensors were evaluated at the GIAO-B3LYP level using II' basis set. It has been shown that it is essential to incorporate the dynamics and solvent effects in NMR calculations in the condensed phase.
引用
收藏
页码：6159 / 6170
页数：12
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