Molecular characteristics of 1-benzhydrylazetidin-3-ol by time-dependent density functional theory analysis

• Published in: Materials today : proceedings 2023, Vol.92, p.1023-1029
• Main Authors: Ravindranath, L., Venkata Ramana Rao, P., Srishailam, K., Venkatram Reddy, B.
• Format: Article
• Language: English
• Subjects: DFT; FMO; NBO; NLO; UV–Visible spectrum
• ISSN: 2214-7853; 2214-7853
• DOI: 10.1016/j.matpr.2023.05.003

1-benzhydrylazetidin-3-ol (BA3) molecule was characterized by its experimental UV–Visible (200–400 nm) spectrum in a solution of chloroform and simulated spectrum using time-dependent density functional theory (TD-DFT). The computations were made using density functional theory employing B3LYP exchange–correlation functional in conjunction with the 6–311++G(d,p) basis set. Good agreement was observed between measured and computed quantities corresponding to structure parameters and UV–Visible spectrum. The chemical reactivity of the molecule was identified with the help of frontier molecular orbital (FMO) parameters. The non-linear optical (NLO) behavior of the molecule was studied by computing the values of hyperpolarizability (βt), polarizability (αt), and dipole moment (μt). NBO analysis has been used to examine the molecule's stability as a result of hyper-conjugative interactions and charge delocalization. According to NBO analysis, the title molecule has O-H• • • N and C-H• • •N bifurcated hydrogen bonds, which is compatible with the result of the molecular structure study. It is evident from the computed HOMO and LUMO energies that charge transfer takes place within the molecule. The NLO parameters also confirm these findings. Thermodynamic parameters were also computed for this molecule.