Correlation between photolysis rate constants of polycyclic aromatic hydrocarbons and frontier molecular orbital energy

Chemosphere ◽  
1996 ◽  
Vol 33 (6) ◽  
pp. 1143-1150 ◽  
Author(s):  
J.W. Chen ◽  
L.R. Kong ◽  
C.M. Zhu ◽  
Q.G. Huang ◽  
L.S. Wang
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Molecular Orbital ◽  
Aromatic Hydrocarbons ◽  
Rate Constants ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Photolysis Rate ◽  
Molecular Orbital Energy ◽  
Polycyclic Aromatic

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

2015 ◽  
Vol 80 (8) ◽  
pp. 997-1008 ◽  
Author(s):  
Maryam Dehestani ◽  
Leila Zeidabadinejad
Keyword(s):  
Molecular Orbital ◽  
Critical Points ◽  
Structural Parameters ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Theory Approach ◽  
Topological Parameters ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

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.

Sign in / Sign up

Export Citation Format

Share Document