ABSTRACT In the present study, Density Functional Theory (DFT) computations used to investigate the molecular properties of N‐Phthaloylglycine (NPG). The Swiss ADME program is used to analyze the drug likeness of the molecule and Gaussian 09 program is used to compute the theoretical calculations using quantum DFT (Density Functional Theory). The B3LYP method of quantum calculation is used to execute the DFT computations utilizing the cc‐pVDZ and 6‐311++G (d,p) basis sets. After optimization of the molecule structure, DFT determines the bond spacing and bond orientation of the NPG molecule. The thermodynamic functions such as entropy, enthalpy, and specific heat capacity are calculated over a temperatures range from 100 to 1000 Kelvin. Natural Bond Orbital (NBO) analysis is performed to examine hybridization charge transfer interactions, and covalent effects with the molecule. Using both basis sets, DFT is used to determine the molecule's first and second‐order hyperpolarizability and also electric dipole moment, which are nonlinear optical (NLO) properties. With the aid of VEDA program, a detailed vibrational investigation was conducted utilizing FT‐IR and Raman spectroscopy within 4000–525 cm −1 and 3800–0 cm −1 regions, respectively. Chemical shifts discovered by nuclear magnetic resonance (NMR) offered crucial details that were helpful in examining the NPG molecule's structure. In this work, the ultraviolet absorption spectra of the molecule (N‐Phthaloylglycine) have been conducted in acetone, ethanol and toluene solvents. The experimental UV‐visible spectrum has been compared with the predicted spectra of electronic absorption obtained with functional theory of time dependent (TD‐DFT) calculations. The UV parameters, including energy of excitation, wavelength matching to absorption maximum (λmax), oscillator strength‐f, and HOMO and LUMO energies, are calculated using time‐dependent density functional theory (TD‐DFT) using B3LYP/6‐311++G(d,p) and B3LYP/cc‐pVDZ as basis sets. Atomic charge distributions were also analyzed.
Chauhan et al. (Fri,) studied this question.