title: Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations.
abstract: Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.
authors.affiliation: Department of Physics, D.G. Vaishnav College, Chennai 600 106, India.
authors.forename: V
authors.initials: V
authors.lastname: Sangeetha
authors.affiliation: Department of Physics, MGGA College, Mahe, U.T. Puducherry, India.
authors.forename: M
authors.initials: M
authors.lastname: Govindarajan
authors.affiliation: Department of Physics, Vel Tech Dr. RR Dr. SR Technical University, Avadi, Chennai 600 062, India.
authors.forename: N
authors.initials: N
authors.lastname: Kanagathara
authors.affiliation: Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 937, 50-950 Wroclaw 2, Poland.
authors.forename: M K
authors.initials: MK
authors.lastname: Marchewka
authors.affiliation: St. Peters University, Avadi, Chennai 600 054, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, Presidency College, Chennai 600 005, India. Electronic address: anbu24663@yahoo.co.in.
authors.forename: G
authors.initials: G
authors.lastname: Anbalagan
mesh_terms: D003460:Crystallization; D004055:Differential Thermal Analysis; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D013818:Thermogravimetry; D014227:Triazines / Q000737:chemistry*; D014269:Trifluoroacetic Acid / Q000737:chemistry*; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D014227:Triazines; C000593167:melaminium bis(trifluoroacetate)trihydrate; D014269:Trifluoroacetic Acid
keywords: DFT; FT-IR; FT-Raman; HOMO–LUMO; X-ray diffraction