Cd(II) and Ni(II) complexes from aroyl hydrazones: Unravelling the intermolecular interactions and electronic, crystal structures through experimental and theoretical studies
作者： S.S. Sreejith , Anju Nair , Victoria A. Smolenski , Jerry P. Jasinski , M.R. Prathapachandra Kurup
DOI: 10.1016/J.ICA.2017.09.031
关键词: Optimized geometry 、 Ligand 、 Dipole 、 Metal 、 Crystallography 、 Molecule 、 Atomic orbital 、 Intermolecular force 、 Crystal structure 、 Chemistry 、 Computational chemistry 、 Physical and Theoretical Chemistry 、 Inorganic chemistry 、 Materials Chemistry
摘要: Abstract Three complexes of Cd(II) 1, 2 and Ni(II), 3 were prepared from two different aroyl hydrozone ligands (HL1 (C15H13N3O4) & HL2 (C20H17N3O2)) using their respective metal bromides. Crystal structures all the three have been established anionic/neutral nature coordinating ligand is mainly dictated by center used. Quantification intermolecular interactions done Hirshfeld surface 2D finger print analysis. The Electrostatic Potential (ESP) analysis reveals that has a collective concentration negative electrostatic potentials to one side molecule giving perfect separation charges. DFT/semiempirical calculations revealed same, very high dipole moment for optimized geometry 2. Analysis frontier orbitals through DFT at B3LYP/def2-TZVP level theory atomic charge distributions are predicted AIM method.
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