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...
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| Format: | Article |
| Language: | English |
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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 |
| _version_ | 1811311664783425536 |
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| author | Dehestani Maryam Zeidabadinejad Leila |
| author_facet | Dehestani Maryam Zeidabadinejad Leila |
| author_sort | Dehestani Maryam |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-13T10:22:56Z |
| format | Article |
| id | doaj.art-631f31bf0f494a72afa107cfc4bc9183 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-04-13T10:22:56Z |
| publishDate | 2015-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-631f31bf0f494a72afa107cfc4bc91832022-12-22T02:50:26ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212015-01-01808997100810.2298/JSC150224027Z0352-51391500027DQTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)Dehestani Maryam0Zeidabadinejad Leila1Shahid Bahonar University of Kerman, Department of Chemistry, Kerman, IranShahid Bahonar University of Kerman, Department of Chemistry, Kerman, IranTopological 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.http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500027D.pdfZnLX2charge transferbond critical pointSAPT |
| spellingShingle | Dehestani Maryam Zeidabadinejad Leila QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I) Journal of the Serbian Chemical Society ZnLX2 charge transfer bond critical point SAPT |
| title | QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I) |
| title_full | QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I) |
| title_fullStr | QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I) |
| title_full_unstemmed | QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I) |
| title_short | QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I) |
| title_sort | qtaim investigation of bis pyrazol 1 yl methane derivative and its zn ii complexes znlx2 x cl br or i |
| topic | ZnLX2 charge transfer bond critical point SAPT |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500027D.pdf |
| work_keys_str_mv | AT dehestanimaryam qtaiminvestigationofbispyrazol1ylmethanederivativeanditszniicomplexesznlx2xclbrori AT zeidabadinejadleila qtaiminvestigationofbispyrazol1ylmethanederivativeanditszniicomplexesznlx2xclbrori |