Titre :

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

Auteur(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

Titre de la revue :

J. Opt.-India

Nom court de la revue :

J. Opt.-India

Numéro :

-

Pagination :

-

Date de publication :

2024-04-10

ISSN :

0972-8821

Mot(s)-clé(s) en anglais :

Praziquantel hemihydrate
NBO analysis
NLO properties
Hyperpolarizability

Discipline(s) HAL :

Chimie/Chimie inorganique

Résumé en anglais : [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 ...
Lire la suite >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.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

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

Équipe(s) de recherche :

Couches minces & nanomatériaux (CMNM)

Date de dépôt :

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