X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide
作者： Betül Yılmaz , Hanife Saraçoğlu , Nezihe Çalışkan , Ibrahim Yilmaz , Alaaddin Cukurovali
DOI: 10.1007/S10870-012-0333-6
关键词:
摘要: The title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was synthesized and characterized by IR spectroscopy single-cyrstal X-ray diffraction. compound cyrstallizes in the triclinic space group P−1. In addition, molecular geometry, vibrational frequencies frontier orbitals analysis of ground state have been calculated using HF/6-31G(d) B3LYP/6-31G(d) methods. Molecular electrostatic potential also performed theoretical method. spectroscopy, diffraction results compared with quantum chemical calculations.
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