The impact of bromine substitution on molecular structure and spectroscopic properties of (E)-3-(2-phenylhydrazineylidene) chromane-2, 4-dione

Yadav, T. and Karmakar, I. and Vishwkarma, A. K. and Shakerzadeh, E. and Brahmachari, G. and Singh, Pramod K. and Masmali, N. and Yusuf, S. N. F. (2025) The impact of bromine substitution on molecular structure and spectroscopic properties of (E)-3-(2-phenylhydrazineylidene) chromane-2, 4-dione. Journal of the Indian Chemical Society, 102 (1). p. 101531. ISSN 0019-4522, DOI https://doi.org/10.1016/j.jics.2024.101531.

Full text not available from this repository.

Abstract

This investigation covers molecular modeling, vibrational dynamics and thermodynamics of (E)-3-(2-phenylhydrazineylidene)chromane-2, 4-dione and its bromine substituted counterpart. The optimization of molecular structures and calculation of harmonic vibrational frequencies have been performed at DFT/B3LYP level along with a conventional basis set 6-31++G(d, p). The single point energy calculations exhibit that the bromine substituted counterpart of the considered compound is more stable and more reactive. Moreover, we have also recorded FTIR spectra of the considered compound and its bromine substituted counterpart in 4000-400 cm-1 spectral range. The recorded spectra have been compared with simulated spectra of the compounds. To compute the detailed vibrational assignment, the normal coordinate analysis (NCA) method at Molvib program was employed. The natural bond orbital (NBO) calculations for both structures have been carried out, and the results show that intramolecular interactions resulting from the overlap of bonding and anti-bonding orbitals cause intramolecular charge transfer (ICT), which stabilizes the system.

Item Type: Article
Funders: iHub Anubhuti-IIITD Foundation under the National Mission on Interdisciplinary Cyber-Physical Systems (NM-ICPS) (iHub Anubhuti/CHANA-KYA Fellowship Grant/l6)
Uncontrolled Keywords: Electronic structures; DFT; FTIR; NBO
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Divisions: Centre for Foundation Studies in Science > Chemistry Division
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 16 Apr 2025 07:53
Last Modified: 16 Apr 2025 07:53
URI: http://eprints.um.edu.my/id/eprint/48058

Actions (login required)

View Item View Item