title: Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods.
abstract: The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100cm(-1) respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
authors.affiliation: Department of Physics, Dr. MGR Educational and Research Institute University, Chennai, India; Department of Physics, Presidency College, Chennai, India.
authors.forename: S
authors.initials: S
authors.lastname: Suresh
authors.affiliation: Research and Development Center, St. Peter's University, Chennai, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, Presidency College, Chennai, India. Electronic address: dr_s_srinivasan@yahoo.com.
authors.forename: S
authors.initials: S
authors.lastname: Srinivasan
mesh_terms: D002244:Carbon / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D021621:Imaging, Three-Dimensional; D008958:Models, Molecular; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry; D010894:Piroxicam / Q000737:chemistry*; D011208:Powders; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D011208:Powders; D010894:Piroxicam; D002244:Carbon; D006859:Hydrogen; D010100:Oxygen
keywords: Density functional theory; FT-Raman; FTIR; Hatree–Fock; Piroxicam