Application of the Multi-standard Methodology for Calculating 1H NMR Chemical Shifts

被引：84
作者：
Sarotti, Ariel M. [1 ]
Pellegrinet, Silvina C. [1 ]
机构：
[1] Univ Nacl Rosario, Inst Quim Rosario CONICET, Fac Ciencias Bioquim & Farmaceut, RA-2000 Rosario, Santa Fe, Argentina
来源：
JOURNAL OF ORGANIC CHEMISTRY | 2012年 / 77卷 / 14期
关键词：
DENSITY-FUNCTIONAL METHODS; AB-INITIO METHODS; STEREOSTRUCTURE ASSIGNMENT; COMPUTATIONAL METHODS; NMR-SPECTROSCOPY; NATURAL-PRODUCTS; STRUCTURAL REASSIGNMENT; CONFORMATIONAL-ANALYSIS; RELATIVE CONFIGURATION; STRUCTURE ELUCIDATION;
D O I：
10.1021/jo3008447
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
Gauge including atomic orbitals (GIAO) H-1 NMR chemical shift calculations have been performed for 66 organic compounds at 72 different levels of theory using the multi-standard approach (MSTD) previously developed for C-13 NMR This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict H-1 NMR chemical shifts efficiently at different levels of theory.
引用
收藏
页码：6059 / 6065
页数：7
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