First-principles Study of 7-chloro-4-hydroxy-3-quinolinecarboxylic Acid Using Density Functional Theory
Year: 2025
Type: article
Abstract: The experimental and theoretical vibrational spectra (FT-IR and FT-Raman) of 7-chloro-4-hydroxy3-quinolinecarboxylic acid (7C4H3QCA) are investigated. The experimental FT-IR (400–4400 cm−1) and FTRaman spectra (100–3500 cm−1) spectra of the molecule are recorded. In the whole study the CS point group symmetry has been used. Theoretical Vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31+G (d, p) basis set. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution. The scaled B3LYP/6-31+G (d, p) results show the best agreement with the experimental values over the other methods
Author: Agarwal,, Swati Poonam
Institution: Deva Nagri College
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7093310685
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