Structural, electronic, optical and vibrational properties of 1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)hydrazineand1-(6-chloro-1,3-benzothiazol-2-yl)hydrazine-A quantum chemical study | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Structural, electronic, optical and vibrational properties of 1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)hydrazine&1-(6-chloro-1,3-benzothiazol-2-yl)hydrazine-A quantum chemical study

Author(s): Saurabh Pandey, Apoorva Dwivedi, Ambrish K. Srivastava, Neeraj Misra, Balladka K. Sarojini, Billava J. Mohan,Badiadka Narayana

We have done a comparative study of 1-(5-Chloro-6-fluoro-1, 3-benzothiazol-2-yl)hydrazine& 1-(6-Chloro-1,3- benzothiazol-2-yl)hydrazinewith B3LYP with 6-311 G (d, p) as the basis set. Here we have done a relative study of their structures, vibrational assignments, thermal, electronic and optical properties of 1-(5-Chloro-6-fluoro-1, 3- benzothiazol-2-yl)hydrazine& 1-(6-Chloro-1,3-benzothiazol-2-yl)hydrazine. We have plotted frontier orbital HOMO- LUMO surfaces, Molecular electrostatic potential surfaces to explain the reactive nature of 1-(5-Chloro-6- fluoro-1, 3-benzothiazol-2-yl)hydrazine& 1-(6-Chloro-1,3-benzothiazol-2-yl)hydrazine.


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