Calculations of gas phase 1H NMR chemical shifts of alcohols: An approach to optimize basis functions using factorial design
✍ Scribed by Mohsen Tafazzoli; Hoora Shaghaghi; Mehdi Jalali-Heravi
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 145 KB
- Volume
- 32A
- Category
- Article
- ISSN
- 1546-6086
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✦ Synopsis
Abstract
The wave functions for calculating gas phase ^1^H chemical shifts of primary and secondary alcohols have been optimized using factorial design as multivariate technique. Gas‐phase experimental ^1^H chemical shifts of 18 alcohols were used to establish the best levels of theory for obtaining ^1^H chemical shift, among them the new experimental values of ^1^H 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 ^1^H 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. © 2008 Wiley Periodicals, Inc.Concepts Magn Reson Part A 32A: 157–167, 2008.