alexa Abstract | Ab initio studies on optimized geometries for the thiazole derivatives

Advances in Applied Science Research
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Research Article Open Access

Abstract

The molecular geometry and energies of N,N'-bis(2-Thiazol-yl)methylenediamin (1) in the ground state are calculated by using the HF method with 6-31G* basis sets. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The geometries and energies obtained from HF/6-31G* calculations are in good agreement with the experimentally observed data.

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Author(s): Farshid Salimi Masume Maleki Ali Shafaghat Mohmmad KhodadadiMoghaddam

Keywords

N,N’-bis(2-Thiazol-yl)methylenediamin, HF, HOMO, LOMO., N,N’-bis(2-Thiazol-yl)methylenediamin

 
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