INVESTIGADORES
AUCAR gustavo Adolfo
artículos
Título:
RPA MNDO analysis of the dihedral angle dependence of vicinal...
Autor/es:
NÉLIDA PERUCHENA; LAURA SOSA; GUSTAVO A. AUCAR; RUBÉN H. CONTRERAS
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 1995 vol. 330 p. 211 - 216
ISSN:
0166-1280
Resumen:
Vicinal J(SnCCSn) and J(SnCCC) spin-spin coupling constants are calculated within the RPA MNDO method for different dihedral angles, e, determined by the intervening bonds, in model compounds. For both types of couplings, calculated values closely follow Karplus-like dependences. Results are discussed in terms of experimental values, and the effects of substituents attached to the coupled atoms are briefly analyzed for the e = 0° and e = 180.0 conformations. These last values were also calculated using the RPA AM I method. Results indicate that the RPA MNDO and RPA AMI approaches show interesting potential for studying the structural dependences of 3 J(SnSn) and 3J(SnC) couplings in tin-containing compounds.