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Experimental and quantum chemical calculational studies on N‐[4‐(3‐Methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐N′‐pyridin‐3ylmethylene‐hydrazine
Author(s) -
Saraçoǧlu Hanife,
Cukurovali Alaaddin
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23297
Subject(s) - chemistry , quantum chemical , chemical shift , hydrazine (antidepressant) , density functional theory , basis set , computational chemistry , molecule , molecular orbital , ground state , molecular geometry , proton nmr , crystallography , stereochemistry , atomic physics , organic chemistry , physics , chromatography
The title molecule, N‐[4‐(3‐Methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐N′‐pyridin‐3ylmethylene‐ hydrazine (C 20 H 20 N 4 S 1 ), was characterized by 1 H‐NMR, 13 C‐NMR, IR, UV‐visible, and X‐ray determination. In addition to the molecular geometry from X‐ray experiment, the molecular geometry, vibrational frequencies and gauge including atomic orbital 1 H‐ and 13 C‐NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree‐Fock and density functional method (B3LYP) with 6‐31G(d, p) basis set. The calculated results show that optimized geometries can well reproduce the crystal structural parameters. By using time‐dependent density functional theory method, electronic absorption spectrum of the title compound has been predicted. © 2011 Wiley Periodicals, Inc.