Semi-empirical theoretical study of the ground state spin of a series of non-alternant non-Kekulé molecules

Radhakrishnan, T. P. (1993) Semi-empirical theoretical study of the ground state spin of a series of non-alternant non-Kekulé molecules Chemical Physics Letters, 207 (1). pp. 15-18. ISSN 0009-2614

Full text not available from this repository.

Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0009-2614(93)85003-7

Abstract

The ground state spins of an interesting class of non-Kekulé molecules are predicted to be different from that obtained using simple Hückel molecular orbital theory and Hund's rule. These predictions based on a general rule proposed recently are verified using semi-empirical AM1/CI calculations. These molecules are of potential use in developing a new class of magnetic polymers.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:78127
Deposited On:17 Jan 2012 11:44
Last Modified:17 Jan 2012 11:44

Repository Staff Only: item control page