A Multi-standard Approach for GIAO 13C NMR Calculations

被引：205

作者：

Sarotti, Ariel M. ^{[1
]}

Pellegrinet, Silvina C. ^{[1
]}

机构：

[1] Univ Nacl Rosario, CONICET, Fac Ciencias Bioquim & Farmaceut, Inst Quim Rosario, RA-2000 Rosario, Santa Fe, Argentina

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2009年 / 74卷 / 19期

关键词：

DENSITY-FUNCTIONAL METHODS; PROTON CHEMICAL-SHIFTS; AB-INITIO METHODS; STEREOSTRUCTURE ASSIGNMENT; CONFORMATIONAL-ANALYSIS; NATURAL-PRODUCTS; STRUCTURAL REASSIGNMENT; RELATIVE CONFIGURATION; SHIELDING CONSTANTS; STRUCTURE REVISION;

D O I：

10.1021/jo901234h

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The influence of the reference standard employed in the calculation of C-13 NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistry methods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards For computing NMR shirts of sp(3)- and sp-sp(2)-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence oil the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate C-13 NMR chemical shift prediction at low computational cost.

引用

页码：7254 / 7260

页数：7

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