Semi-empirical MO calculations of nuclear spin coupling constants

✍ Scribed by Giorgio Barbieri; Rois Benassi; Paolo Lazzeretti; Ferdinando Taddei

• Publisher: John Wiley and Sons
• Year: 1975
• Tongue: English
• Weight: 656 KB
• Volume: 7
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1270071109

✦ Synopsis

Abstract

The results obtained using different semi‐empirical approaches, namely EHMO, IEHMO, CNDO/2 and INDO, in the calculation of spin–spin coupling constants within the framework of the one‐electron MO approximation are systematically compared in the case of several classes of organic molecules. While, at a semi‐empirical level SCF methods normally provide satisfactory wave function, the use of the simple EHMO seems better able to satisfy the problem connected with the calculation of spin–spin coupling constants, expecially when an appropriate set of AO's is chosen, in order to avoid parametrisation of Dirac monocentric integrals. Charge iteration (IEHMO) seems to improve the results slightly only when heteroatoms are present, but the complexity introduced into the calculations and the greatly increased computer time do not justify the slight improvement achieved, particularly as the method is applied to large molecules and organometallic compounds.