Scopus
🔓 Açık Erişim YÖKSİS Eşleşti
Second-order Nonlinearities of Anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene
Materials Today: Proceedings · Ocak 2016
YÖKSİS Kayıtları
Second-order nonlinearities of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene
Materials Today: Proceedings · 2016 Conference Proceedings Citation Index
PROFESÖR ASLI KARAKAŞ →
Makale Bilgileri
DergiMaterials Today: Proceedings
Yayın TarihiOcak 2016
Cilt / Sayfa3 · S12-S20
Scopus ID2-s2.0-84963576844
Erişim🔓 Açık Erişim
Özet
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 and dispersion-free dipole polarizabilities and first hyperpolarizabilities 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 second-order nonlinearities 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, the lowest unoccupied molecular orbitals and the HOMO-LUMO band gaps for 1 have been also examined by DFT/B3LYP method.
Yazarlar (6)
1
Mustafa Karakaya
2
Asli Karakas
ORCID: 0000-0002-9034-5840
3
Mehmet Taser
4
N. Wolska
5
Abdul K.M. Arof
6
Bouchta Sahraoui
ORCID: 0000-0002-3934-2839
Anahtar Kelimeler
Density functional theory
Dipole polarizability
First hyperpolarizability
NLO
One-photon absorption
Time-dependent Hartree-Fock
Kurumlar
Institut des Sciences et Technologies Moléculaires d'Angers
Angers France
Selçuk Üniversitesi
Selçuklu Turkey
Sinop Üniversitesi
Sinop Turkey
Universiti Malaya
Kuala Lumpur Malaysia
Metrikler
4
Atıf
6
Yazar
6
Anahtar Kelime