Quantitative prediction of 13C NMR chemical shifts in solvent using PCM-ONIOM method and optimally selected wave function

被引：15

作者：

Shaghaghi, Hoora ^{[1
]}

Fathi, Fariba ^{[1
]}

Ebrahimi, Hossein Pasha ^{[2
]}

Tafazzoli, Mohsen ^{[1
]}

机构：

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

[2] Univ Wisconsin, Dept Biochem, Natl Magnet Resonance Facil Madison NMRFAM, Madison, WI 53706 USA

来源：

CONCEPTS IN MAGNETIC RESONANCE PART A | 2013年 / 42卷 / 01期

关键词：

13C chemical shifts; GIAO; factorial design; PCM; ONIOM; solvent effect; THEORETICAL PREDICTIONS; SHIELDING CONSTANTS; PERTURBATION-THEORY; ORBITAL METHOD; AMINO-ACIDS; C-13; GAS; H-1; SOLVATION; GEOMETRY;

D O I：

10.1002/cmr.a.21253

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 13C nuclear magnetic chemical shifts of 22 groups of organic compounds (64 molecules) in chloroform solution have been optimally selected using factorial design as a multivariate technique. Our own N-layered integrated molecular orbital and molecular mechanics approach was applied for molecules with different types of carbons. The results have obtained in very good agreement with the experimental values. An additional series (58 molecules) have been used as test sets and their results confirm the validity and reliability of the approaches. The total root mean square deviation and correlation coefficient of predictions (433 carbons) are 1.88 and .9994, respectively. Applicability of recommended levels of theory to calculate 13C chemical shifts in different solvents is guaranteed by calculating 13C chemical shifts for 25 carbons in benzene, chloroform, Dimethyl sulfoxide (DMSO), and water. (c) 2013 Wiley Periodicals, Inc. Concepts Magn Reson Part A 42A: 113, 2013.

引用

页码：1 / 13

页数：13

共 51 条

[1] Resolution of carvedilol's conformational surface via gas and solvent phase density functional theory optimizations and NMR spectroscopy [J].