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Structural Characterization of [Zn(O 2 CAr 4F ‐Ph ) 2 (TAD)] and Determination of Its Stable Conformation by DFT Calculations
Author(s) -
Kim Namseok,
Baek Il Hyun,
Yoon Sungho
Publication year - 2016
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.10775
Subject(s) - carboxylate , hexacoordinate , chemistry , ligand (biochemistry) , crystallography , crystal structure , hydrogen bond , stereochemistry , amine gas treating , molecule , organic chemistry , biochemistry , receptor , silicon
In the titled complex, [Zn(C 19 H 11 O 2 F 2 ) 2 (C 8 H 22 N 4 )]∙0.5CH 2 Cl 2 , the Zn 2+ cation, with two axial carboxylate ligands, is located in a hexacoordinate ZnO 2 N 4 environment. Two strong intra‐molecular hydrogen‐bonding interactions (CO⋯ H—N) between the carboxylate ligand and amine are observed, in addition to two weak intra‐molecular interactions among the aromatic C—H moieties and oxygen atoms of the carboxylate ligand. An inter‐molecular interaction is also detected between the aromatic C—H of the carboxylate ligand and the fluoro atom of the other carboxylate ligand. According to B3LYP/LANL2DZ calculations, the energy minimum of the title complex is achieved when the planes of the OCO moieties of the axial carboxylates are perpendicular, as observed in the crystal structure.