title: X-ray diffraction, vibrational and quantum chemical investigations of 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid.
abstract: The structural investigations of the molecular complex of 2-methyl-4-nitroaniline with trichloroacetic acid, namely 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid (C(11)H(10)Cl(6)N(2)O(6)) have been performed by means of single crystal and powder X-ray diffraction method. The complex was formed with accompanying proton transfer from trichloroacetic acid molecule to 2-methyl-4-nitroaniline. The studied crystal is built up of singly protonated 2-methyl-4-nitroanilinium cations, trichloroacetate anions and neutral trichloroacetic acid molecules. The crystals are monoclinic, space group P2(1)/c, with a=14.947Å, b=6.432Å, c=19.609Å and Z=4. The vibrational assignments and analysis of 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid have also been performed by FTIR, FT-Raman and far-infrared spectral studies. More support on the experimental findings were added from the quantum chemical studies performed with DFT (B3LYP) method using 6-31G, cc-pVDZ, 6-31G and 6-31++G basis sets. The structural parameters, energies, thermodynamic parameters and the NBO charges of 2M4NATCA were also determined by the DFT methods.
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. varjunftir@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.forename: Mariusz K
authors.initials: MK
authors.lastname: Marchewka
authors.forename: A
authors.initials: A
authors.lastname: Pietraszko
authors.forename: M
authors.initials: M
authors.lastname: Kalaivani
mesh_terms: D062845:Chloroacetates / Q000737:chemistry*; D003460:Crystallization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D011789:Quantum Theory; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014238:Trichloroacetic Acid / Q000737:chemistry*; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: C578297:2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid; D062845:Chloroacetates; D000644:Quaternary Ammonium Compounds; D014238:Trichloroacetic Acid