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• W2044650123 endingPage "11272" @default.
• W2044650123 startingPage "11266" @default.
• W2044650123 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." @default.
• W2044650123 created "2016-06-24" @default.
• W2044650123 creator A5080755369 @default.
• W2044650123 creator A5087965364 @default.
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• W2044650123 date "2008-10-10" @default.
• W2044650123 modified "2023-10-18" @default.
• W2044650123 title "Noniterative Density Functional Response Approach: Application to Nonlinear Optical Properties of <i>p</i>-Nitroaniline and Its Methyl-Substituted Derivatives" @default.
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• W2044650123 doi "https://doi.org/10.1021/jp806204q" @default.
• W2044650123 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18844334" @default.
• W2044650123 hasPublicationYear "2008" @default.
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