Scopus
🔓 Açık Erişim YÖKSİS Eşleşti
Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
Open Chemistry · Ocak 2019
YÖKSİS Kayıtları
Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
Open Chemistry · 2019 SCI-Expanded
PROFESÖR ASLI KARAKAŞ →
Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
Open Chemistry · 2019 SCI
PROFESÖR ASLI KARAKAŞ →
Makale Bilgileri
DergiOpen Chemistry
Yayın TarihiOcak 2019
Cilt / Sayfa17 · 151-156
Scopus ID2-s2.0-85064990188
Erişim🔓 Açık Erişim
Özet
The density functional theory (DFT) at B3LYP/ 6-31G(d) level has been utilized to achieve the electric dipole moment (μ), static dipole polarizability (α) and first hyperpolarizability (β) values for ferulic acid (1) and chenodeoxycholic acid (2). The time-dependent Hartree-Fock (TDHF) technique as a powerful quantum chemical method has been implemented to reveal the dynamic α, β and third-order hyperpolarizabilities (γ) of the examined compounds. Our computational conclusions have been compared with the results of similar materials in the literature. The first and second frontier molecular orbitals (MOs) and their band gaps have also been investigated by means of 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
Electric dipole moment
Second-order nonlinear optic
Third-order nonlinear optic
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
Universiti Malaya
Kuala Lumpur Malaysia
Metrikler
28
Atıf
10
Yazar
3
Anahtar Kelime