Related Experiment Video
Updated: Jun 29, 2026

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes
Published on: August 5, 2016
Noniterative density functional response approach: application to nonlinear optical properties of p-nitroaniline and
K B Sophy1, Sapana V Shedge, Sourav Pal
1Theory Group, Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India.
Abstract:
We report the effect of substitution, position of the substituent, and the symmetry on the nonlinear optical properties of p-nitroanline (PNA) and its derivatives using our implementation of the noniterative approximation of couple-perturbed Kohn-Sham (CPKS) equation in the deMon2k. Dipole moment, static polarizability, and first hyperpolarizability of these pi-conjugated donor-acceptor organic derivatives of PNA and its methyl-substituted analogs are calculated using our method at different exchange correlation functionals, namely, BP86, BPW91, and BLYP, using 6-31++G** basis set. A comparison of results obtained by our method with those obtained by MP2 (finite-field perturbation) method is presented in this paper. The effect of optical gap on charge transfer and subsequently on polarizabilities has been illustrated.
Related Concept Videos
Basicity of Aromatic Amines
2° Amines to N-Nitrosamines: Reaction with NaNO2
Structure of Amines
NMR Spectroscopy Of Amines
Basicity of Heterocyclic Aromatic Amines
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3

