Scopus
🔓 Açık Erişim YÖKSİS Eşleşti
One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin
Open Chemistry · Ocak 2018
YÖKSİS Kayıtları
One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin
Open Chemistry · 2018 SCI-Expanded
PROFESÖR ASLI KARAKAŞ →
One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin
Open Chemistry · 2018 SCI-Expanded
PROFESÖR YUSUF CEYLAN →
Makale Bilgileri
DergiOpen Chemistry
Yayın TarihiOcak 2018
Cilt / Sayfa16 · 1242-1247
Scopus ID2-s2.0-85059556387
Erişim🔓 Açık Erişim
Özet
The dispersion-free dipole polarizability (α) computations for chlorophyll a (1) and crocin (2) have been achieved by density functional theory (DFT) at B3LYP/ 6-31G(d) level. The measured one-photon absorption (OPA) wavelengths are quite consistence with the theoretically obtained values. Ab-initio quantum chemical calculations (time-dependent Hartree-Fock (TDHF)) have been implemented to reveal the static second hyperpolarizabilities (γ) and dynamic dipole polarizabilities of the title molecules. The examined compounds display γ with non-zero values, introducing their third-order nonlinear optical (NLO) phenomena. The first and second frontier molecular orbitals of the investigated molecules have been also derived from DFT.
Yazarlar (10)
1
Asli Karakas
ORCID: 0000-0002-9034-5840
2
Y. Ceylan
3
Mustafa Karakaya
4
Mehmet Taser
5
B. B. Terlemez
6
N. Eren
7
Youssef El kouari
ORCID: 0000-0001-8681-8011
8
M. Lougdali
9
Abdul K.M. Arof
10
Bouchta Sahraoui
ORCID: 0000-0002-3934-2839
Anahtar Kelimeler
Ab-initio computation
B3LYP functional
OPA wavelength
Third-order optical nonlinearity
Kurumlar
Hassan II University of Casablanca
Casablanca Morocco
Selçuk Üniversitesi
Selçuklu Turkey
Sinop Üniversitesi
Sinop Turkey
Université d’Angers
Angers France
Universiti Malaya
Kuala Lumpur Malaysia
Metrikler
5
Atıf
10
Yazar
4
Anahtar Kelime