Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419085 | Journal of Molecular Structure: THEOCHEM | 2006 | 8 Pages |
Abstract
Based on the optimized ground state geometries using B3LYP/3-21G, B3LYP/3-21G* and B3LYP/LANL2DZ* methods, the NBO analysis of donor-acceptor (bond-antibond) interactions revealed that the stabilization energies associated with the electronic delocalization from ÏC5-M bonding orbitals to Ï*C1C2 and Ï*C3C4 antibonding orbitals of cyclopentadienyl ring, increase from compounds 1 to 4. Also, the donor-acceptor interactions, as obtained from NBO analysis, could fairly explain the decrease of occupancies of ÏC5-M bonding orbital and the increase of occupancies of both ÏC1=C2* and ÏC3=C4* anti-bonding orbitals in cyclopentadienyl rings, from compounds 1 to 4. Therefore, the results suggest that in compounds 1-4, the metallotropic shifts are controlled by ÏâÏ* energetic stabilizations, and also the increase of the ÏâÏ* delocalization energy facilitates the M(CH3)3 group migration around cyclopentadienyl ring in these compounds.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Davood Nori-Shargh, Fahimeh Roohi, Farzad Deyhimi, Reza Naeem-Abyaneh,