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Application of MNDO Approximation to the Calculation of Nuclear Spin–Spin Coupling Constants. I. Substituent Effect on 1 H– 13 C Coupling Constants Methane Derivatives
Author(s) -
Musio Roberta,
Sciacovelli Oronzo
Publication year - 1996
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(199605)34:5<348::aid-omr842>3.0.co;2-1
Subject(s) - mndo , chemistry , coupling constant , substituent , computational chemistry , spin (aerodynamics) , atomic physics , molecule , quantum mechanics , stereochemistry , thermodynamics , physics , organic chemistry
Theoretical calculations performed using the coupled Hartree–Fock perturbation theory (CHFPT) show that the MNDO approximation is superior to INDO and MINDO3 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 J HC are well reproduced except for the chlorine atom, whose effect is systematically underestimated ( ca . 9 Hz).