Theoritical Investigations of Structure of N-Methyl-Salicylideneimine Diethylboron Complex
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
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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).
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747 Accepted on: 4 Nov 2008
