Work

Experimental (ftir) and Ab Initio and Dft Study of Vibrational Frequencies of Amino Acid Threonine

Year: 2026

Type: article

Abstract: FTIR spectra of Threonine have been systematically analyzed using ab-initio and density functional theory calculations. The optimized geometries, harmonic vibrational wave numbers and intensity of vibrational bands of Threonine were calculated invoking different basis sets up to HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. Vibrational assignments have been made and calculated DFT frequencies and intensities of the Threonine at B3LYP/6-311++G(d,p) level are found to be in better agreement with corresponding experimental values in comparison to previous results.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.23804975

Author: Santosh Kumar Srivastava1*, Vipin Bahadur Singh2

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7224883819

FWCI:

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