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a priori Calculations of molecular physical constants: II—an improvement in chemical shift calculations using a modified version of the CNDO/S method

✍ Scribed by G. Pouzard; M. Rajzmann

Publisher: John Wiley and Sons
Year: 1976
Tongue: English
Weight: 146 KB
Volume: 8
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1270080512

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✦ Synopsis

Abstract

A modification is introduced into the CNDO/S method which takes into account electronegativity differences between atoms in a molecule. Results of ^13^C chemical shift calculations are largely improved by such a procedure with respect to those obtained using conventional CNDO/S wave functions.

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