Article ID Journal Published Year Pages File Type
5394297 Computational and Theoretical Chemistry 2013 7 Pages PDF
Abstract
► B3LYP and M06 functionals can well reproduce X-ray structure of Zn-salphen complex. ► Using aromatic solvents is more favorable thermodynamically based on PCM calculation. ► Calculation of QTAIM charges to evaluate charge transfer through the complexation. ► We characterize the interatomic interactions in Zn-salphen complex via QTAIM analysis.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Quantum chemical investigation on the structural and electronic properties of zinc-salphen complex: DFT and QTAIM analysis
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