Semi-Empirical am1 and Pm3 Calculations for Electronic Structure of Schiff Base Ligand Derived from 4-N,N-Bis-(2'-Cyanoethyl)Amino Benzaldehyde

Kishor Arora¹*, A. R. Khana² and K. P. Sharmab³

¹Department of Chemistry, Government Autonomous K.R.G. College, Gwalior (India) ²Department of Chemistry, Government Post Graduate College, Sheopurkalan (India) ³Department of Chemistry, Government Autonomous Science College, Gwalior (India)

ABSTRACT:

Schiff bases formed by different aldehydes are in wide use for the synthetic purposes in both organic synthesis and in co-ordination chemistry of metal complexes. These are reported as stable compounds which are in use as a ligand for synthesis of various complexes. Schiff bases formed by 4-N,N-bis(2'-cyanoethyl) amino benzaldehyde have been reported to form stable complexes with metals. Experimental data for some of these schiff bases are available, so it prompted us to study the electronic structure of the compounds using semi-empirical AM1 and PM3 quantum chemical calculations. The theoretical studies were done for both schiff bases formed by this aldehyde by varying amines to locate and confirm the site for co-ordination of the compounds to metal on the basis of electronic structure of the schiff bases.

KEYWORDS:

Electronic structure; Schiff base ligand; Semi-empirical; AM1 PM3 calculations

Download this article as: 

Copy the following to cite this article: Arora K, Khana A. R, Sharmab K. P. Semi-Empirical am1 and Pm3 Calculations for Electronic Structure of Schiff Base Ligand Derived from 4-N,N-Bis-(2'-Cyanoethyl)Amino Benzaldehyde. Orient J Chem 2002;18(1).

Copy the following to cite this URL: Arora K, Khana A. R, Sharmab K. P. Semi-Empirical am1 and Pm3 Calculations for Electronic Structure of Schiff Base Ligand Derived from 4-N,N-Bis-(2'-Cyanoethyl)Amino Benzaldehyde. Orient J Chem 2002;18(1). Available from: http://www.orientjchem.org/?p=17152