Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives

Abstract

The density functional theory (DFT) at B3LYP/6-31G(d) level has been utilized to achieve the electric dipole moment $\left( \mu \right),$static dipole polarizability $\left( \alpha \right)$and first hyperpolarizability $\left( \beta \right)$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 $\left( \gamma \right)$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.

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

“…Organic compounds containing π-delocalized electrons and push-pull mechanisms have attracted the attention of NLO investigators. Prototypical compounds having NLO features, such as urea and para-nitroaniline (PNA) have such properties [10]. Organic NLO materials are more frequent than their inorganic counterparts due to their afordable fee, low toxicity, ease of solution processability, greater electro-optic coefcients, and fexibility [9,11,12].…”

Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study

“…For understanding the large hyperpolarizability value, a twolevel model is considered. 71,72 As stated by the two-level method…”

“…For understanding the large hyperpolarizability value, a two-level model is considered. 71,72 As stated by the two-level method β o ≈ Δ μ × f o /Δ E 3 where, Δ μ is variation in dipole moment, f o is the oscillator strength and Δ E is the transition energy.…”

Synthesis of axially silicon phthalocyanine substituted with bis- (3,4-dimethoxyphenethoxy) groups and energy features, charge density analysis and molecular docking studies

“…3 and Table 1, the average bond length and bond angles for each system were calculated using the B3LYP method 6-311G basis set and the B3PW91 method 6-311G basis set in the DFT system. In the results, the bond lengths of Frontier molecular orbital analysis HOMO and LUMO energies have a signi cant role in quantum chemistry, mostly in electrical and photonic properties [40]. The HOMO-LUMO separation in conjugated compounds is the result of vital intermolecular charge transfer from electron-donating groups to electron-accepting groups by the πconjugate pathway.…”