Theoritical Investigations of Structure of N-Methyl-Salicylideneimine Diethylboron Complex

D. Kumar¹*, M. C. Agrawal¹, Bhoop singh¹, Hari Singh¹, Radha Tomar² and Kaman Singh³

¹Centre of Research for Chemical Sciences, Post Graduate Department of Chemistry, SMS Govt. Model Science College, Gwalior (India). The energy resourse institute (TERI), IHC Complex, Lodhi road, New Delhi-110002 (India). 

²School of Studies in chemistry, Jiwaji University, Gwalior (India).

3Department of Chemistry, Lucknow University, Lucknow (India).

DOI : http://dx.doi.org/10.13005/msri/050235

ABSTRACT:

The structure of Et2B(SaldMe) complex of N-methyl salicylidene imine were studied using semi-empirical AM1, PM3, MNDO and MINDO/3 methodologies. For bond lengths, the correlation coefficients obtained for AM1, PM3, MNDO and MINDO/3 methods are 0.966, 0.983, 0.980 and 0.903, respectively. Out of the four semi-empirical methods, PM3 produces most satisfactory correlation between experimental and calculated bond lengths. In the case of bond angle, correlation coefficients are 0.937, 0.934, 0.982 and 0.818 for AM1, PM3, MNDO and MINDO/3 methods, respectively.

KEYWORDS: Semi-empirical methods; AM1; PM3; MNDO and MINDO/3; Correlation Coefficient (CC).

Copy the following to cite this article: Kumar D, Agrawal M. C, Singh B, Singh H, Tomar R, Singh K. Theoritical Investigations of Structure of N-Methyl-Salicylideneimine Diethylboron Complex. Mat.Sci.Res.India;5(2)

Copy the following to cite this URL: Kumar D, Agrawal M. C, Singh B, Singh H, Tomar R, Singh K. Theoritical Investigations of Structure of N-Methyl-Salicylideneimine Diethylboron Complex. Mat.Sci.Res.India;5(2). Available from: http://www.materialsciencejournal.org/?p=2108

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