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

被引：14

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 16 条

[1] The Prediction of Amino Proton Chemical Shifts Using Optimally Selected Wave Function
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CONCEPTS IN MAGNETIC RESONANCE PART A, 2011, 38A (02) : 25 - 32
[2] Prediction of Gas-Phase 13C Nuclear Magnetic Shielding Constants Using ONIOM and Optimally Selected Basis Functions
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[3] Calculating 13C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost
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[4] Layer selection effect on solid state 13C and 15N chemical shifts calculation using ONIOM approach
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[5] Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts
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[6] PREDICTION OF 31P-NMR CHEMICAL SHIFTS USING EMPIRICAL MODELS WITH MODEST METHODS AND OPTIMALLY SELECTED BASIS SETS
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[7] Prediction of 13C chemical shifts in methoxyflavonol derivatives using MIA-QSPR
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 74 (02) : 563 - 568
[8] NMR and molecular modeling in environmental chemistry:: prediction of 13C chemical shifts in selected C10-chloroterpenes employing DFT/GIAO theory
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[9] Prediction of protein 13Cα NMR chemical shifts using a combination scheme of statistical modeling and quantum-mechanical analysis
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[10] Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts
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Journal of Molecular Modeling, 2015, 21

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