Table-1: The calculated quantum chemical parameters for gas and solvent phase of the non-protonated compounds using B3LYP
method 6-311G(d,p) and 6-311++G(2d,2p) basic sets.
With this basis the best correlation between the observed and the calculated hydration energies was obtained with the B3LYP
and B3LYP-D3 functionals ([R.sup.2] = 0.97 for both functionals, Fig.
functional tends to overestimate the fundamental normal modes of vibration, and thus the calculated frequencies were scaled with appropriate values to harmonize the theoretical and experimental wavenumbers .
data therefore confirm the fact that aprotic solvents have good capability of proton solvation [29, 42].
(b) Global chemical and quantum reactivity descriptors: chemical potential, [[mu].sup.-] (eV); donor chemical potential, [[mu].sup.-] (eV); and acceptor potential, [[mu].sup.+] (eV); global hardness, [eta] (eV); global softness (1/eV); electrophile index, [omega](eV); electron-donating power, [[omega].sup.-] (eV); and electron-accepting power, [[omega].sup.+] (eV) under the same theory level B3LYP
with the 6-31G basis.
Comparison of the B3LYP
and BP86 functionals and evaluation of the impact of empirical dispersion correction.
In 1993 he published his top-cited paper--the eighth most cited of all time--in The Journal of Chemical Physics, laying out the famous B3LYP
(Becke, Lee, Yang and Parr) functional which quickly became the industry standard.
The structure of the compound has been optimized by using the DFT (B3LYP
) method with the 6-311 basis sets, using the Gaussian 09w program.
The Becke three-parameter, hybrid functional combined with the Lee, Yang, and Parr correlation functional, denoted by B3LYP
, were employed in the calculations using density functional theory (DFT).