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Experimental and Theoretical Analyses of Complex Bis[2,4‐di( p ‐nitrophenyl)‐1,3,5‐triazapentadienato]Cu(II) Synthesized in situ
Author(s) -
XIE Xiaofeng,
CHEN Sanping,
WEN Zhengyi,
GAO Shengli
Publication year - 2009
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200990098
Subject(s) - chemistry , density functional theory , copper , crystallography , elemental analysis , ion , single crystal , diffraction , in situ , hydrothermal circulation , infrared spectroscopy , crystal structure , inorganic chemistry , computational chemistry , organic chemistry , physics , seismology , optics , geology
The hydrothermal in situ reaction of 4‐nitrobenzonitrile, ammonia and Cu(II) salts yielded complex bis‐[2,4‐di( p ‐nitrophenyl)‐1,3,5‐ triazapentadienato]copper(II), which was characterized by single‐crystal X‐ray diffraction, elemental analysis, IR spectrum, 1 H NMR spectrum and TGA analysis. X‐ray structural analysis revealed that Cu(II) ion was coordinated by four N‐terminal atoms from two 2,4‐di( p ‐nitrophenyl)‐1,3,5‐triazapentadienato ligands forming a tetra‐planar geometry. Theoretical calculations based on density functional theory were employed in order to explicate the thermodynamic stability of the complex.