Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
Yazarlar (10)
A. Karakas
Selçuk Üniversitesi, Türkiye
Selçuk Üniversitesi, Türkiye
Y. Ceylan Selçuk Üniversitesi, Türkiye
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
M. Taser Hassan Iı University of Casablanca, Fas
B. B. Terlemez
Selçuk Üniversitesi, Türkiye
Selçuk Üniversitesi, Türkiye
N. Eren
Selçuk Üniversitesi, Türkiye
Selçuk Üniversitesi, Türkiye
Y. El Kouari Hassan Iı University of Casablanca, Fas
M. Lougdali
Hassan Iı University of Casablanca, Fas
Hassan Iı University of Casablanca, Fas
A. K. Arof
Universiti Malaya, Malezya
Universiti Malaya, Malezya
B. Sahraoui Institut Des Sciences Et Technologies Moléculaires D'angers, Fransa
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Open Chemistry (Q3) | ||
| Dergi ISSN | 2391-5420 Dergi Bilgileri (2019) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2019 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 10-04-2019 |
| Cilt / Sayı / Sayfa | 17 / 1 / 151–156 | DOI | 10.1515/chem-2019-0020 |
| Makale Linki | http://www.degruyter.com/view/j/chem.2019.17.issue-1/chem-2019-0020/chem-2019-0020.xml | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| The density functional theory (DFT) at B3LYP/6-31G(d) level has been utilized to achieve the electric dipole moment static dipole polarizability and first hyperpolarizability 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 and third-order hyperpolarizabilities 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. |
| Anahtar Kelimeler |
| Electric dipole moment | Second-order nonlinear optic | Third-order nonlinear optic |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 39 |
| Scopus | 41 |
| Google Scholar | 42 |