title: Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid.
abstract: Density Functional Theory (DFT) calculations at B3PW91 level with 6-311G (d) basis sets were carried out for 2,3-Pyrazinedicarboxylic acid (PDCA) to analyze in detail the equilibrium geometries and vibrational spectra. Calculations reveal that the optimized geometry closely resembles the experimental XRD data. Vibrational spectra were analyzed on the basis of potential energy distribution (PED) of each vibrational mode, which provides quantitative as well as qualitative interpretation of IR and Raman spectra. Information about size, shape, charge density distribution and site of chemical reactivity of the molecule were obtained by mapping electron density isosurface with the electrostatic potential surface (ESP). Based on optimized ground state geometries, NBO analysis was performed to study donor-acceptor (bond-antibond) interactions. TD-DFT analysis was also performed to calculate energies, oscillator strength of electronic singlet-singlet transitions and the absorption wavelengths. The (13)C and (1)H nuclear magnetic resonance (NMR) chemical shifts of the molecule in the ground state were calculated by gauge independent atomic orbital (GIAO) method and compared with the experimental values. PDCA was screened for its antimicrobial activity and found to exhibit antifungal and antibacterial effects. Molecular docking was also performed for the different receptors.
authors.affiliation: Department of Physics and Research Centre, Women's Christian College, Nagercoil 629 001, Tamil Nadu, India.
authors.forename: T Joselin
authors.initials: TJ
authors.lastname: Beaula
authors.affiliation: Department of Physics and Research Centre, Women's Christian College, Nagercoil 629 001, Tamil Nadu, India.
authors.forename: A
authors.initials: A
authors.lastname: Packiavathi
authors.affiliation: Department of Physics and Research Centre, Mar Ivanios College, Nalancira 695015, Kerala, India.
authors.forename: D
authors.initials: D
authors.lastname: Manimaran
authors.affiliation: Department of Physics and Research Centre, Mar Ivanios College, Nalancira 695015, Kerala, India.
authors.forename: I Hubert
authors.initials: IH
authors.lastname: Joe
authors.affiliation: Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad 201 002, India.
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
authors.affiliation: Department of Physics and Research Centre, Women's Christian College, Nagercoil 629 001, Tamil Nadu, India. Electronic address: benaezhil@yahoo.com.
authors.forename: V Bena
authors.initials: VB
authors.lastname: Jothy
mesh_terms: D000890:Anti-Infective Agents / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D003998:Dicarboxylic Acids / Q000737:chemistry / Q000494:pharmacology*; D004055:Differential Thermal Analysis; D019281:Dimerization; D004583:Electrons; D005658:Fungi / Q000187:drug effects; D006860:Hydrogen Bonding; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D066244:Proton Magnetic Resonance Spectroscopy; D011719:Pyrazines / Q000737:chemistry / Q000494:pharmacology*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013818:Thermogravimetry; D014732:Vibration
chemical_list: D000890:Anti-Infective Agents; D003998:Dicarboxylic Acids; D011719:Pyrazines; D012997:Solvents; C000604037:2,3-pyrazinedicarboxylic acid
keywords: 2,3-Pyrazinedicarboxylic acid; Antimicrobial; DFT; FT-Raman; FTIR; NBO analysis