Theoretical and experimental spectroscopic studies and analysis for wave function on N-phenylmorpholine-4-carboxamide benzene-1,2-diamine with computational techniques

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 301; p. 122988
• Main Authors: Balu, Ranjith, Panneerselvam, Anthoniammal, Devendrapandi, Gautham, Rajabathar, Jothi Ramalingam, AL-Lohedan, Hamad A., Al-dhayan, Dhaifallah M.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15.11.2023
• Subjects: Density functional calculations; Electrostatic potential; Fourier transform infrared; Natural bond orbital; Density functional calculations; Fourier transform infrared; Electrostatic potential; Natural bond orbital
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2023.122988

[Display omitted] •The vibrational assignments of observed and stimulated FT-IR (Fourier Transform Infrared spectroscopy) spectra were compared with theoretically obtained values.•Density functional computations were used to identify the energy gap between HOMO and LUMO at the B3LYP/6-311++G(d,p) level.•The density of electrons and the interactions among molecules may be explained using multiwave functions such as RDG, ELF, LOL, and TDOS.•Electrostatic potential (ESP) was used to map the surface's electron density, revealing information on the molecule's size, shape, charge distribution, and chemical reactivity. The present study focuses on structural and chemical analyses of N-phenylmorpholine-4-carboxamide benzene-1,2-diamine (PMCBD) using quantum computational methods. The calculated bond angle, length, and dihedral angle between atoms were compared with measured values. The observed and stimulated FT-IR (Fourier Transform Infrared Spectroscopy) spectra parameters for vibrational wavenumbers and their associated PED (Potential Energy Distribution) values in percentage have been obtained from VEDA4 software. The electronic transitions of PMCBD were discussed by TD-SCF/DFT/B3LYP based on the 6-311++G(d,p) basis set with solvents such as chloroform, ethanol, and dimethyl sulfoxide (DMSO) and gas. Density functional computations were used to study the band energy between HOMO and LUMO using the B3LYP/6-311++G(d,p) level. Mulliken analysis and natural population analysis were used for a better understanding of charge levels on different atoms such as N, H and O. The natural bonding orbital (NBO) analysis proved helpful in studying molecular and bond strengths. (NBO). The ESP acquired data on the molecule's size, shape, charge density distribution, and chemical reactivity site. This was done by mapping electron density on the surface with electrostatic potential. Non-linear optical detection of PMCBD was also discussed. Aside from the electron localization function map, state densities are also mapped using Multiwfn software, a wave function analyzer.