Schiff bases with various donor-acceptor substituents and regulating groups as non-linear optical materials: ab initio quantum mechanical calculations
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.712, no.1-3, pp.117-122, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 712 Issue: 1-3
- Publication Date: 2004
- Doi Number: 10.1016/j.theochem.2004.10.010
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.117-122
- Keywords: non-linear optics, electric dipole moment, hyperpolarizability, ab initio calculation, time-dependent Hartree-Fock, ORGANIC-MOLECULES, ELECTRONIC-PROPERTIES, HARMONIC-GENERATION, HYPERPOLARIZABILITIES, CRYSTAL, LENGTH
- Ankara University Affiliated: No
Abstract
The electric dipole moments (mu), first (beta) and second (gamma) hyperpolarizabilities of a series of Schiff bases with different donor-acceptor substituents and regulating groups (R) were calculated using ab initio quantum mechanical methods. The hyperpolarizabilities obtained have been found to be rather adequate for assessing connectivities between the electronegativities of substituents and regulating groups and non-linear optical properties. (C) 2004 Elsevier B.V. All rights reserved.