QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)
Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM) have been carried out at the B3PW91/6-31g (d) theoretical level, on bis(pyrazol-1-yl)methanes derivatives 9-(4-(di (1H-pyrazol-1-yl)-methyl)phenyl)-9H-carbazole (L) and its zinc(II) comple...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2015-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500027D.pdf |
| Summary: | Topological analyses of the electron density using the quantum theory of
atoms in molecules (QTAIM) have been carried out at the B3PW91/6-31g (d)
theoretical level, on bis(pyrazol-1-yl)methanes derivatives 9-(4-(di
(1H-pyrazol-1-yl)-methyl)phenyl)-9H-carbazole (L) and its zinc(II)
complexes: ZnLCl2 (1), ZnLBr2 (2) and ZnLI2 (3). The topological parameters
derived from Bader theory were also analyzed; these are characteristics of
Zn-bond critical points and also of ring critical points. The calculated
structural parameters are the frontier molecular orbital energies highest
occupied molecular orbital energy (EHOMO), lowest unoccupied molecular
orbital energy (ELUMO), hardness (η), softness (S), the absolute
electronegativity (χ), the electrophilicity index (ω) and the fractions of
electrons transferred (ΔN) from ZnLX2 complexes to L. The numerous
correlations and dependencies between energy terms of the Symmetry Adapted
Perturbation Theory approach (SAPT), geometrical, topological and energetic
parameters were detected and described. |
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| ISSN: | 0352-5139 1820-7421 |