Karakas, Asli and Ceylan, Yusuf and Karakaya, Mustafa and Taser, Mehmet and Terlemez, B.B. and Eren, Nuretdin and El Kouari, Youssef and Lougdali, Meriem and Arof, Abdul Kariem and Sahraoui, Bouchtra (2019) Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives. Open Chemistry, 17 (1). pp. 151-156. ISSN 2391-5420, DOI https://doi.org/10.1515/chem-2019-0020.
Full text not available from this repository.Abstract
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. © 2019 A. Karakas et al., published by De Gruyter.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Electric dipole moment; Second-order nonlinear optic; Third-order nonlinear optic |
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
| Divisions: | Faculty of Science > Department of Physics |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 09 Apr 2020 11:07 |
| Last Modified: | 09 Apr 2020 11:07 |
| URI: | http://eprints.um.edu.my/id/eprint/24188 |
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