A theoretical study on the isomerization of dicarba-closo-dodecaboranes


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.631, pp.181-187, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 631
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00242-2
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.181-187

Abstract

Within the limitations of AM1 (RHF) type semiempirical molecular orbital calculations, 1,2-; 1,7- and 1,12-dicarba-closo-dodecaboranes were considered. Their isomerization transition state geometries were determined and vibrational spectra for the transition states were obtained by using quadratic synchronous change method. (C) 2003 Elsevier B.V. All rights reserved.