Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
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Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
De Gruyter Poland Sp Z O O
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The density functional theory (DFT) at B3LYP/6-31G(d) level has been utilized to achieve the electric dipole moment (mu), static dipole polarizability (alpha) and first hyperpolarizability (beta) 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 alpha, beta and third-order hyperpolarizabilities (gamma) 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.
Açıklama
Anahtar Kelimeler
Electric dipole moment, Second-order nonlinear optic, Third-order nonlinear optic
Kaynak
Open Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
17
Sayı
1
