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- Title
QUANTUM CHEMICAL STUDIES, SPECTROSCOPIC ANALYSIS AND MOLECULAR STRUCTURE INVESTIGATION OF 4-CHLORO-2-[(FURAN-2-YLMETHYL)AMINO]-5-SULFAMOYLBENZOIC ACID.
- Authors
Charanya, C.; Sampathkrishnan, S.; Balamurugan, N.
- Abstract
In this study, the FTIR, FT-Raman and UV-visible Spectra of furosemide molecule, C12H11ClN2O5S (with named, 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid), were recorded experimentally and theoretically. The optimized geometrical structure, harmonic vibration frequencies, and chemical shifts were computed using a hybrid-DFT (B3LYP) method and 6-31G(d,p) as the basis set. The complete assignments of fundamental vibrations were performed on the basis of the experimental results and Total Energy Distribution (TED) of the vibrational modes. The first order hyperpolarizability and relative properties of furosemide were calculated. The UV-Visible spectrum of the compound was recorded in the range 200-400 nm and the electronic properties, such as HOMO and LUMO energies, were determined by Time-Dependent DFT approach. Furthermore, Mulliken population analysis and thermodynamic properties were performed using B3LYP/6-31G(d,p) level for the furosemide compound.
- Subjects
CHEMICAL shift (Nuclear magnetic resonance); MOLECULAR structure; FREQUENCIES of oscillating systems; MOLECULAR spectra; ACIDS; NATURAL orbitals
- Publication
Macedonian Journal of Chemistry & Chemical Engineering, 2019, Vol 38, Issue 2, p1
- ISSN
1857-5552
- Publication type
Article
- DOI
10.20450/mjcce.2019.1368