B. S. Yadav
Department of Physics, Molecular Spectroscopy and Biophysics Laboratory, Deva Nagri College, Chaudhary Charan Singh University, Meerut, 250002, Uttar Pradesh, India.

Chanchal Chauhan
Department of Physics, Molecular Spectroscopy and Biophysics Laboratory, Deva Nagri College, Chaudhary Charan Singh University, Meerut, 250002, Uttar Pradesh, India.

Sarvendra Kumar
Department of Physics, SRM Institute of Science and Technology, Delhi NCR Campus, Modinagar, 201204, Uttar Pradesh, India.

Jayant Teotia
Department of Physics, Molecular Spectroscopy and Biophysics Laboratory, Deva Nagri College, Chaudhary Charan Singh University, Meerut, 250002, Uttar Pradesh, India.

Shalini Malik
Department of Physics, Dr Akhilesh Das Gupta Institute of Professional Studies, Dwarka, New Delhi, India.

Megha Gupta Chaudhary
Department of Physics, Gurukul Kangri University, Haridwar, Uttarakhand, India.

Dev Kumar
Department of Chemistry, National Changhua University of Education, Changhua 500, Taiwan.

DOI https://doi.org/10.33889/PMSL.2026.5.1.010

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Abstract

Density Functional Theory (DFT) computations are used to analyse 2-phthalimidoethanesulfonyl chloride (2-PESC). DFT computations are performed using the B3LYP method with 6-311++G (d,p) and cc-pVDZ core levels. The structural properties of the examined molecule, such as interatomic distances and the angle between bonds, are theoretically calculated using DFT. Heat capacity, entropy, and enthalpy—the three thermodynamic parametersare parameters are for a temperature range from 100 to 1000 Kelvin. DFT is used to compute the molecule's first and second-order hyperpolarizability (nonlinear optical NLO characteristics) at both basis sets. With the help of the VEDA program, assignments are computed. The Swiss ADME tool is used to analyze the molecule (2-PESC) for drug likeness. FT-IR and FT-Raman are used to characterize the molecule's vibrational spectra in the domains of 4000-650 cm-1 and 4000-100 cm-1, respectively. The hybridization and covalent effects are examined using the Natural Bond Orbital (NBO) technique. Lastly, Mulliken atomic charges of the atoms are also computed.

Keywords- 2-Phthalimidoethanesulfonyl chloride, Thermodynamic functions, Density functional theory.

Citation

Yadav, B. S., Chauhan, C., Kumar, S., Teotia, J., Malik, S., Chaudhary, M. G. & Kumar, D. (2026). Spectroscopic Analysis of 2-Phthalimidoethanesulfonyl Chloride by Density Functional Theory. Prabha Materials Science Letters, (1), 185-206. https://doi.org/10.33889/PMSL.2026.5.1.010.