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

被引:1
作者
Benhalima, Nadia [1 ,2 ]
Cherif, Fatima Yahia [2 ]
Doumi, Bendouma [3 ,4 ]
Khelloul, Nawel [1 ,5 ]
Kourat, Oumria [6 ]
Chouaih, Abdelkader [1 ]
Sayede, Adlane [7 ]
机构
[1] Abdelhamid Ibn Badis Univ Mostaganem, Lab Technol & Solid Properties LTPS, Mostaganem 27000, Algeria
[2] Univ Saida Dr Moulay Tahar, Fac Sci, Lab Chem Synth Properties & Applicat LCSPA, Saida, Algeria
[3] Univ Saida Dr Moulay Tahar, Fac Sci, Dept Phys, Saida, Algeria
[4] Univ Djillali Liabes Sidi Bel Abbes, Lab Etud Mat & Instrumentat Opt, Sidi Bel Abbes, Algeria
[5] Mustapha Stambouli Univ Mascara, Fac Sci & Technol, Mascara, Algeria
[6] Univ Saida Dr Moulay Tahar, Lab Physicochem Studies, Saida, Algeria
[7] Univ Artois, Univ Lille, UCCS Unite Catalyse & Chim Solide, CNRS,Cent Lille,UMR 8181, Lens, France
来源
JOURNAL OF OPTICS-INDIA | 2024年 / 53卷 / 05期
关键词
Praziquantel hemihydrate; NBO analysis; NLO properties; Hyperpolarizability; BOND ORBITAL ANALYSIS; CHEMICAL HARDNESS; MOLECULAR-STRUCTURE; BIOLOGICAL-ACTIVITY; SINGLE-CRYSTAL; FUKUI FUNCTION; DENSITY; CHEMISTRY; ATOMS; NBO;
D O I
10.1007/s12596-024-01664-w
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
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 (mu), polarizability (alpha), and molecular first hyperpolarizability (beta) 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 x 10-30-4.3460 x 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.
引用
收藏
页码:4911 / 4929
页数:19
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