title: Crystal growth, structural characterization and theoretical investigation on 3,5-dinitrosalicylic acid monohydrate for nonlinear optical applications.
abstract: Organic crystal of 3,5-dinitrosalicylic acid monohydrate has been grown by slow evaporation method at room temperature, using water as solvent. Quantum chemical calculations of energies, geometric structure and vibrational analysis of the title compound are carried out by DFT method with 6-31+G (d,p) basis set. Both the experimental and theoretical spectra confirm the presence of functional groups. Electric dipole moment, polarizability and the first order hyperpolarizability values have been computed theoretically. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with the experimental results. The calculated HOMO-LUMO energies confirm the charge transfer within the molecule. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound are determined.
authors.affiliation: Department of Physics, Sri Sarada College for Women, Salem 16, India. Electronic address: mathammals_shanmugam@yahoo.com.
authors.forename: R
authors.initials: R
authors.lastname: Mathammal
authors.affiliation: Department of Physics, Government Arts College, Salem 7, India.
authors.forename: K
authors.initials: K
authors.lastname: Sangeetha
authors.affiliation: Department of Science & Humanities, M. Kumarasamy College of Engineering, Karur, India.
authors.forename: L Guru
authors.initials: LG
authors.lastname: Prasad
authors.affiliation: Department of Chemistry, Sri Sarada College for Women, Salem 16, India.
authors.forename: V
authors.initials: V
authors.lastname: Jayamani
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D003460:Crystallization; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D066244:Proton Magnetic Resonance Spectroscopy; D012459:Salicylates / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D019265:Spectroscopy, Near-Infrared; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D012459:Salicylates; C027011:3,5-dinitrosalicylic acid
keywords: 3,5-Dinitrosalicylic acid monohydrate; NBO analysis; NLO; NMR; Vibrational analysis