title: Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques.
abstract: In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between OH and COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra.
authors.affiliation: Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605 107, India. Electronic address: sebastian_astro@yahoo.com.
authors.forename: S
authors.initials: S
authors.lastname: Sebastian
authors.affiliation: Department of Chemistry, DMI-St. Eugene University, Chipata 511 026, Zambia.
authors.forename: S
authors.initials: S
authors.lastname: Sylvestre
authors.affiliation: Department of Chemistry, Annamalai University, Annamalai Nagar, Tamil Nadu 608002, India.
authors.forename: J
authors.initials: J
authors.lastname: Jayabharathi
authors.affiliation: Government College of Technology, Coimbatore 641 013, India.
authors.forename: S
authors.initials: S
authors.lastname: Ayyapan
authors.affiliation: Department of Physics Annai Velankanni College, Tholayavattam 629157, Tamil Nadu, India.
authors.forename: M
authors.initials: M
authors.lastname: Amalanathan
authors.affiliation: Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605 107, India.
authors.forename: K
authors.initials: K
authors.lastname: Oudayakumar
authors.affiliation: Department of Basic Studies, DMI-St. Eugene University, Chipata 511 026, Zambia.
authors.forename: Ignatius A
authors.initials: IA
authors.lastname: Herman
mesh_terms: D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012459:Salicylates / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D012459:Salicylates; C027011:3,5-dinitrosalicylic acid
keywords: 3,5-Dinitrosalicylic acid; Conformational stability; MEP; NBO; TD-DFT; Vibrational spectra