Current time in Korea 08:31 Oct 20 (Fri) Year 2017 KCS KCS Publications
KCS Publications
My Journal Log In Register
HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 19, Number 5
BKCSDE 19(5)
May 20, 1998 

 
Title
Ab initio Studies on Rh(I)-and Ir(I)-Phenylacetylene Complexes
Author
Jeong Hyun Moon, Eun Suk Choi, Sung Kwon Kang*
Keywords
Abstract
The structures and energies for the intramolecular rearrangement in d8-MCl(PH3)2(HC≡CPh), M=Rh and Ir, complexes were studied by ab initio method at the Hartree-Fock and MP2 levels of theory. Three transition states in two pathways were optimized and characterized by frequency calculations. The activation energies for the process of π-type complex 1 to hydrido-alkynyl 2 have been computed to be relatively low 6.97 and 21.33 kcal/mol at MP2 level for Rh and Ir metals, respectively. However, the activation energies for a 1,2-hydrogen shift via t.s.3 have been computed to be high 50.83 and 60.05 kcal/mol for Rh and Ir metals.
Page
557 - 560
Full Text
PDF