Title :

Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis

Author(s) :

Benhalima, Nadia [Auteur]
Laboratory of Technology and Properties of Solids, Abdelhamid Ibn Badis University
Cherif, Fatima Yahia [Auteur]
University of Saida
Doumi, Bendouma [Auteur]
University of Saida
Khelloul, Nawel [Auteur]
Abdelhamid Ibn Badis University
Kourat, Oumria [Auteur]
University of Saida
Chouaih, Abdelkader [Auteur]
Laboratory of Technology and Properties of Solids, Abdelhamid Ibn Badis University
Sayede, Adlane [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Journal title :

J. Opt.-India

Abbreviated title :

J. Opt.-India

Volume number :

-

Pages :

-

Publication date :

2024-04-10

ISSN :

0972-8821

English keyword(s) :

Praziquantel hemihydrate
NBO analysis
NLO properties
Hyperpolarizability

HAL domain(s) :

Chimie/Chimie inorganique

English abstract : [en]

DFT calculations of ground state of the Trans and Cis conformations of praziquantel hemihydrate and its derivatives were performed by using hybrid functional BPV86 with 6–31G (d, p) as basis set. A detailed vibrational ...
Show more >DFT calculations of ground state of the Trans and Cis conformations of praziquantel hemihydrate and its derivatives were performed by using hybrid functional BPV86 with 6–31G (d, p) as basis set. A detailed vibrational spectral analysis was performed, and potential energy distribution (PED) was used to propose assignments for the observed bands. The electric dipole moment (μ), polarizability (α), and molecular first hyperpolarizability (β) were characterized in these compounds. The HOMO–LUMO energy gaps and the global chemical reactivity descriptors were computed by BPV86 using 6–31G (d, p), while the excitation energies have determined by time-dependent DFT (TDDFT). The stability and charge delocalization were studied by natural bond orbital analysis. Topological analyses including atom in molecule (AIM), reduced density gradient (RDG), natural bonding orbital (NBO), and molecular electrostatic potential (MEP) have used to compute intermolecular interactions and in particular hydrogen bonds. The obtained first-order hyperpolarizabilities in the range of 0.6316 × 10−30–4.3460 × 10−30 esu revealed that the praziquantel hemihydrate and its derivatives have better NLO properties. The low-energy gap of 4.3081 eV generates an intramolecular charge transfer, leading to the enhancement of the NLO activity in these compounds.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Couches minces & nanomatériaux (CMNM)

Submission date :

2024-05-06T23:32:31Z
2024-05-15T08:43:11Z