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

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.631, ss.181-187, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 631
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00242-2
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.181-187

Özet

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.