화학공학소재연구정보센터
Chemical Physics Letters, Vol.499, No.4-6, 193-198, 2010
Topological study of bis(cyclopentadienyl) titanium and bent titanocenes
The electronic nature of ferrocene, titanocene and some bent titanocenes was analyzed by QTAIM. PBE1PBE-optimised geometrical data agreed well with X-ray diffraction data, this method being chosen to extract and analyze the wave functions of all studied metallocenes within the QTAIM framework. Within the studied metallocenes, the number of bond paths can be used as an indicative of their stability. The Ind(2)Ti(CH3)(2) has less Ti-C bond paths than the Cp2Ti(CH3)(2) as well as the Cp2Ti has less C-Mt bond paths than Cp2Fe. These results concords with the smaller stabilities of Ind(2)Ti(CH3)(2) and Cp2Ti relative to their counterparts. (C) 2010 Elsevier B.V. All rights reserved.