Abstract
AbstractThe 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. © 2013 Wiley Periodicals, Inc. Concepts Magn Reson Part A 42A: 1–13, 2013.
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