Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 771, Issue 1-3, Pages 135-140Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2006.03.020
Keywords
singlet-triplet energy gap; carbenes; silylenes
Categories
Ask authors/readers for more resources
The relationship between the adiabatic singlet-triplet gap, electrophilicity, nucleophilicity, spin-philicity and spin-donicity indices is investigated for a large number of carbenes, silylenes, germylenes, nitrenes and phosphinidenes. In accordance with the experimental findings, it is shown that with increasing stability of the singlet state of the molecule the electrophilicity decreases in the case of silylenes and germylenes. The electrophilicity index of nitrenes and phosphinidenes shows no direct correlation to their adiabatic singlet-triplet gap. However, a good correlation is found between the adiabatic singlet-triplet gap and the spin-philicity and spin-donicity indices, and this correlation is universal for all investigated molecules independent of their ground state spin multiplicity. The correlation between spin-philicity and electrophilicity indices for silylenes and germylenes is explained in terms of the stability and the electron distribution of the molecule. (c) 2006 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available