Vibrational spectra and Wavefunction investigation for antidepressant drug of Amoxapine based on quantum computational studies

• Published in: Chemical Data Collections 2021-06, Vol.33, p.100699, Article 100699
• Main Authors: Sarala, S., Geetha, S.K., Muthu, S., Asif, Fazilath Basha
• Format: Article
• Language: English
• Subjects: DFT; FT-IR; FT-Raman; NBO; NLO
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2021.100699

•FT-IR and FT Raman theoretical data were compared with experimental results taken from spectra base website.•NLO property of the title compound is predicted.•MEP, Hirshfeld, HOMO-LUMO energies, ELF, LOL were estimated.•Fukui function, thermodynamically parameters were discussed.•Molecular docking predictions for the title drug have an anti-depressant activity. The title compound, Amoxapine was examined by the computational calculation using the density functional theory (DFT) with B3LYP method and 6–311++G(d,p) as the basis set. The optimized molecular structure of AMX were analyzed and its geometric parameters were calculated. The Frontier molecular orbital energy conclusion shows that there is a good charge exchange developed within the molecule. Donor-acceptor interactions were determined using NBO analysis method. The Fukui function and Molecular Electrostatic Potential (MEP) and Hirshfeld studies were carried out to analyze the surface of the molecule. The hyperpolarizability computation shows that AMX has desirable NLO property. ELF and LOL computation were carried to calculate the probability of electron density at bonding and antibonding sites. Thermodynamic properties of the title compound were closely examined at different temperatures. The paper further explains that the Drug likeness and molecular docking studies. [Display omitted]