✦ LIBER ✦

Prediction of gas-phase 13C nuclear magnetic shielding constants using ONIOM and optimally selected basis functions

✍ Scribed by M. Tafazzoli; H. Shaghaghi; M. Jalali-Heravi

Book ID: 102103335
Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 297 KB
Volume: 32A
Category: Article
ISSN: 1546-6086
DOI: 10.1002/cmr.a.20127

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✦ Synopsis

Abstract

The wave functions for calculating gas‐phase ^13^C nuclear magnetic shielding constants of 22 molecules have been optimally selected using factorial design as a multivariate technique. GIAO and CSGT methods were used for computation of shielding constants. Different wave functions for different types of carbons were recommended. A wave function as the best level of the theory is proposed for almost similar carbons. ONIOM approach for molecules with different types of carbons is applied. The results of GIAO method using the proposed wave function are in very good agreement with the experimental values. An additional series (21 carbons) were used as test sets and their results confirmed the validity of the approaches. © 2008 Wiley Periodicals, Inc.Concepts Magn Reson Part A 32A: 449–461, 2008.

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