QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)

Abstract

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 (?), softness (S), the absolute electronegativity (?), the electrophilicity index (?) and the fractions of electrons transferred (?N) 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.

Synthesis, spectroscopic characterization, DFT, oxygen binding, antioxidant activity on Fe(III), Co(II) and Ni(II) complexes with a tetradentate ONNO donor Schiff base ligand

“…Several quantum chemical parameters have been calculated. 13 The FT-IR, 1 H-NMR and 13 C-NMR Chemical Shifts of the molecule were calculated by the gaugeindependent atomic orbital (GIAO) method and compared with experimental results.…”

“…The optimized bond lengths and bond angles of investigated compounds calculated by B3LYP/LANL2DZ methods with 6-311++G (d,p) basis set were listed in Table S-7 and S-8 following the atom numbering scheme as shown in Fig. 2 (a-d Based on elemental analysis, electronic spectra, ESI-MS, FT-IR, 1 H-NMR, 13 C-NMR and DFT studies, optimized structures of the ligand L is suggested in Fig. 2(a).…”

“…Acknowledgement: The authors are grateful to the Principal, Government Science College, Jabalpur and Head, Department of Chemistry, for providing necessary laboratory facilities. We sincerely thank SAIF, CDRI, Lucknow for recording ESI-MS, 1 H-NMR, 13 C-NMR and IIT Bombay for recording EPR. One of us (Mohan Lal Raidas) is also grateful to the UGC-New Delhi for financial support through RGNF (Award letter no.…”

Catalytic investigation of Pd(II) complexes over Heck-Mizoroki reaction: Tailored synthesis, characterization and density functional theory

“…Several quantum chemical parameters have been calculated. 21 The 1 H-NMR and 13 C-NMR Chemical Shifts of the molecule were calculated by the gauge-independent atomic orbital (GIAO) method and compared with experimental results. DFT was employed to study the energy profiles of the full catalytic cycle of complex 1 for the Heck-Mizoroki reaction.…”

The organic chemistry of poly(1H-pyrazol-1-yl)methanes

“…The di(1H-pyrazol-1-yl)methane (2) has been studied theoretically [PBE0/6-31+G(d,p)] and its IR spectrum measured and compared with the calculated one [267]. A QTAIM investigation of compound 293 was carried out based on its X-ray structure [268].…”