- Karakayaa, A. Karakasb, M. Taserb, N. Wolskac, AK Arofd and B. Sahraouie
aDepartment of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey
bSelcuk University, Faculty of Sciences, Department of Physics, Campus 42049, Konya, Turkey
cElkom Trade S. A. Targowa 21 street, 27-400 Ostrowiec Świętokrzyski; and Mechanical Department, Cracow Uniwersity of Technology, Jana Pawla II 37 street, 31-867 Cracow, Poalnd
dUniversity of Malaya, Ionic center ,Physics Dept, Kuala Lumpur 50603, Malaysia
eLUNAM Université, Université d’Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 bd Lavoisier, 49045 Angers cedex, France
Due to the connecting one π-conjugated group with the two backside donor and acceptor groups, anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene (1) might possess nonlinear optical (NLO) properties. To estimate the potential for second-order NLO behaviour; the electric dipole moments (µ) and dispersion-free dipole polarizabilities (α) and first hyperpolarizabilities (β) have been determined by density functional theory (DFT) at B3LYP/6-31++G(d, p) level. Quantum mechanical calculations using time-dependent Hartree-Fock (TDHF) procedure have been utilized to evaluate frequency-dependent α, β and second-order susceptibilities (χ(2)) of 1. The one-photon absorption (OPA) characterization of 1 has been theoretically obtained by means of configuration interaction (CI) with 6-31G basis set. Our theoretical results on the maximum OPA wavelength, second-order susceptibilities and corresponding microscopic NLO responses are accorded with the previous experimental observations of the investigated compound. The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps for 1 have been also examined by DFT/B3LYP method.
Keywords: First hyperpolarizability; dipole polarizability; second-order susceptibility; one-photon absorption; time-dependent Hartree-Fock; density functional theory.
...czytaj dalej Computations of second-order hyperpolarizabilities and susceptibilities and comparisons with corresponding experimental data of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4- hydroxyphenyl)ethenyl)]-cyclohexene