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Application of MNDO Approximation to the Calculation of Nuclear Spin–Spin Coupling Constants. I. Substituent Effect on 1H–13C Coupling Constants Methane Derivatives

✍ Scribed by Roberta Musio; Oronzo Sciacovelli

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 246 KB
Volume: 34
Category: Article
ISSN: 0749-1581
DOI: 10.1002/(sici)1097-458x(199605)34:5<348::aid-omr842>3.0.co;2-1

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✦ Synopsis

Theoretical calculations performed using the coupled Hartree-Fock perturbation theory (CHFPT) show that the MNDO approximation is superior to INDO and MIND03 in computing nuclear spin coupling constants between directly bonded carbon and hydrogen in polysubstituted methanes, HCXYZ. The CHFPT-MNDO program is parametrized for the atoms of the second and third rows of the Periodic Table. Substituent effects on .IHc are well reproduced except for the chlorine atom, whose effect is systematically underestimated (ca. 9 Hz).