Calculations of gas phase 1H NMR chemical shifts of alcohols:: An approach to optimize basis functions using factorial design

被引：11

作者：

Tafazzoli, Mohsen ^{[1
]}

Shaghaghi, Hoora ^{[1
]}

Jalali-Heravi, Mehdi ^{[1
]}

机构：

[1] Sharif Univ Technol, Dept Chem, Tehran, Iran

来源：

CONCEPTS IN MAGNETIC RESONANCE PART A | 2008年 / 32A卷 / 03期

关键词：

gas-phase 1H NMR chemical shift; GIAO; factorial design; ONIOM; alcohols;

D O I：

10.1002/cmr.a.20111

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：

The wave functions for calculating gas phase H-1 chemical shifts of primary and secondary alcohols have been optimized using factorial design as multivariate technique. Gas-phase experimental H-1 chemical shifts of H-1 alcohols were used to establish the best levels of theory for obtaining H-1 chemical shift, among them the new experimental values of H-1 chemical shifts of 10 alcohols were obtained in our laboratory. HF/6-31G(d,p) wave function is proposed as the best level of theory for calculating H-1 chemical shifts of primary alcohols. For secondary alcohols, ONIOM(B3LYP/6-31G(d,p): HF/6-31G(d,p)) are recommended. An additional series of primary and secondary alcohols were used as test sets and their results confirmed the validity of approaches. (C) 2008 Wiley Periodicals, Inc.

引用

页码：157 / 167

页数：11

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