选定苯并唑类的理论核磁共振研究：GIPAW和GIAO-PCM（二甲基亚砜）计算的比较。

A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations.

作者信息

Marín-Luna Marta, Alkorta Ibon, Elguero José

机构信息

Departamento de Química Orgánica, Universidad de Vigo, Vigo, Spain.

Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006, Madrid, Spain.

出版信息

Magn Reson Chem. 2018 Mar;56(3):164-171. doi: 10.1002/mrc.4674. Epub 2017 Nov 29.

DOI:10.1002/mrc.4674

PMID:29077221

Abstract

This paper compares the absolute shieldings obtained by gauge-including-projected-augmented-wave (GIPAW) to those obtained by gauge-invariant atomic orbital/Becke, 3-parameter, Lee-Yang-Parr (GIAO/B3LYP)/6-311++G(d,p)-polarizable continuum model (PCM, dimethyl sulfoxide) for nine benzazoles (benzimidazoles, indazoles, and benzotriazoles) recorded in the solid-state. Three nuclei were explored, C, N, and F, and the gauge-including-projected-augmented-wave approach only proved better for N MAS NMR.

摘要

本文比较了采用含规范投影增强波方法（GIPAW）得到的绝对屏蔽与采用规范不变原子轨道/Becke三参数Lee-Yang-Parr方法（GIAO/B3LYP）/6-311++G(d,p)-极化连续介质模型（PCM，二甲基亚砜）得到的绝对屏蔽，研究对象为固态下的9种苯并唑（苯并咪唑、吲唑和苯并三唑）。研究了3种原子核，即碳、氮和氟，结果表明，含规范投影增强波方法仅在氮的固体核磁共振（MAS NMR）方面表现更优。