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, cilt.712, sa.1-3, ss.117-122, 2004 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 712 Sayı: 1-3
- Basım Tarihi: 2004
- Doi Numarası: 10.1016/j.theochem.2004.10.010
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.117-122
- Anahtar Kelimeler: non-linear optics, electric dipole moment, hyperpolarizability, ab initio calculation, time-dependent Hartree-Fock, ORGANIC-MOLECULES, ELECTRONIC-PROPERTIES, HARMONIC-GENERATION, HYPERPOLARIZABILITIES, CRYSTAL, LENGTH
- Ankara Üniversitesi Adresli: Hayır
Özet
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.