比较 GIAO 和 CSGT 计算取代中性 5-氨基四唑和 5-硝基四唑化合物的 (13) C 和 (15) N 核磁共振化学位移。

Comparison of GIAO and CSGT for calculating (13) C and (15) N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds.

机构信息

Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, 100193, China.

出版信息

Magn Reson Chem. 2012 Jan;50(1):16-21. doi: 10.1002/mrc.2840. Epub 2012 Jan 23.

DOI:10.1002/mrc.2840

PMID:22271300

Abstract

The comparison of the gauge-including atomic orbital (GIAO) and the continuous set of gauge transformation methods for calculating nuclear magnetic chemical shifts (CSs) mainly at density functional levels of theory are presented. Isotropic (13) C and (15) N magnetic CS for 14 compounds of tetrazoles are reported. Compared with establishing a convenient and consistent protocol to be employed for confirming the experimental (13) C and (15) N NMR spectra of tetrazole compounds, different combinations of functionals and basis sets were considered. The most reliable results were obtained at GIAO/B3LYP/aug-cc-pVDZ with integral equation formulation for the polarizable continuum model (PCM), which has the smallest root mean square errors and can be used to calculate (13) C and (15) N NMR CS with a very high accuracy for tetrazoles. These results show that the accurately calculated (15) N NMR CS of tetrazoles could be used for the evaluation of the intrinsic relationship between structure and explosive properties.

摘要

本文主要介绍了在密度泛函理论水平上，用于计算核磁共振化学位移（CS）的包含赝原子轨道（GIAO）和连续规范变换方法的比较。报道了 14 种四唑化合物的各向同性（13）C 和（15）N 磁 CS。与建立一种方便且一致的协议来确认四唑化合物的实验（13）C 和（15）N NMR 光谱相比，本文考虑了不同的函数组合和基组。在 GIAO/B3LYP/aug-cc-pVDZ 与极化连续模型（PCM）的积分方程公式相结合的情况下，得到了最可靠的结果，该方法具有最小的均方根误差，并且可用于非常准确地计算四唑化合物的（13）C 和（15）N NMR CS。这些结果表明，准确计算的四唑（15）N NMR CS 可用于评估结构与爆炸性能之间的内在关系。