Nandi, P. K. ; Chattopadhyay, T. ; Bhattacharyya, S. P. (2001) Theoretical study of solvent modulation of the first hyperpolarizability of PNA, DNBT and DCH Journal of Molecular Structure: Theochem, 545 (1-3). pp. 119-129. ISSN 0166-1280
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S01661...
Related URL: http://dx.doi.org/10.1016/S0166-1280(01)00393-1
Abstract
The solvent modulated first hyperpolarizabilities (βµ) of p-nitroaniline (PNA), 5-dimethyl amino-5'-nitro-2,2'-bithiophene (DNBT) and 1,1-dicyano-6-amino-hexatriene (DCH) are studied by semiempirical finite field SCF method under the scaled self-consistent reaction field (SSCRF) model of solvation recently proposed by us. Simultaneously, the two-state optical model is invoked to calculate the static solvent modified β(=β0), using SSCRF energies. βµ is directly comparable with the EFISH results in solution while β0 values refer more closely to what is obtained in hyper Rayleigh scattering (HRS) measurements. Appreciable changes in both βμ and β0 are predicted to occur as function of solvent polarity.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | First Hyperpolarizability of Ict Molecules; Finite Field Scf and Two-state Model; Sscrf Method; Solvent Dielectric Modulation of first Hyperpolarizabilities; β μand β0 |
| ID Code: | 3054 |
| Deposited On: | 09 Oct 2010 10:13 |
| Last Modified: | 20 May 2011 08:34 |
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