Scopus
YÖKSİS Eşleşti
Ab-initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · Haziran 2016
YÖKSİS Kayıtları
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · 2016 SSCI
PROFESÖR YUSUF CEYLAN →
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · 2016 SSCI
PROFESÖR YUSUF CEYLAN →
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · 2016 SCI-Expanded
PROFESÖR ASLI KARAKAŞ →
Makale Bilgileri
DergiOptical Materials
Yayın TarihiHaziran 2016
Cilt / Sayfa56 · 8-17
Scopus ID2-s2.0-84955591067
Özet
In this talk, after a short introduction on the methodologies used for computing dipole polarizability (α), second and third-order hyperpolarizability and susceptibility; the results of theoretical studies performed on density functional theory (DFT) and ab-initio quantum mechanical calculations of nonlinear optical (NLO) properties for a few selected organic compounds and polymers will be explained. The electric dipole moments (μ) and dispersion-free first hyperpolarizabilities (β) for a family of azo-azulenes and a styrylquinolinium dye have been determined by DFT at B3LYP level. To reveal the frequency-dependent NLO behavior, the dynamic α, second hyperpolarizabilities (γ), second (χ(2)) and third-order (χ(3)) susceptibilites have been evaluated using time-dependent HartreeFock (TDHF) procedure. To provide an insight into the third-order NLO phenomena of a series of pyrrolo-tetrathiafulvalene-based molecules and pushpull azobenzene polymers, two-photon absorption (TPA) characterizations have been also investigated by means of TDHF. All computed results of the examined compounds are compared with their previous experimental findings and the measured data for similar structures in the literature. The one-photon absorption (OPA) characterizations of the title molecules have been theoretically obtained by configuration interaction (CI) method. The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps have been revealed by DFT at B3LYP level for azo-azulenes, styrylquinolinium dye, push-pull azobenzene polymers and by parametrization method 6 (PM6) for pyrrolo-tetrathiafulvalene-based molecules.
Yazarlar (7)
1
Asli Karakas
ORCID: 0000-0002-9034-5840
2
Mustafa Karakaya
3
Y. Ceylan
4
Youssef El kouari
ORCID: 0000-0001-8681-8011
5
S. Taboukhat
6
Y. Boughaleb
7
Z. Sofiani
Anahtar Kelimeler
Density functional theory
Nonlinear optical properties
Time-dependent Hartree-Fock
Two-photon absorption
Kurumlar
Hassan II University of Casablanca
Casablanca Morocco
Institut des Sciences et Technologies Moléculaires d'Angers
Angers France
Selçuk Üniversitesi
Selçuklu Turkey
Sinop Üniversitesi
Sinop Turkey
Université Ibn Tofail
Kenitra Morocco
Metrikler
26
Atıf
7
Yazar
4
Anahtar Kelime