title: 2-Amino-3,5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters.
abstract: The experimental IR and Raman spectra of 2-amino-3,5-dichlorobenzonitrile molecule were recorded, and the results compared with theoretical values. Molecular geometry, vibrational wavenumbers and thermodynamic parameters were calculated using MP2 and DFT quantum chemical methods. With the help of specific scaling procedures for the computed wavenumbers, the experimentally observed FTIR and FT-Raman bands were analyzed and assigned to different normal modes of vibrations of the molecule. Simulations in the dimer form were carried out to improve the assignment of the bands in the solid state experimental spectra. The error obtained was in general very low. Using PED's were determined the contributions of the different modes to each wavenumber. Several general conclusions were also deduced.
authors.affiliation: Physics Department, CCS University Campus, Meerut 250 004, India. v_krastogi@rediffmail.com
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
authors.forename: M
authors.initials: M
authors.lastname: Alcolea Palafox
authors.forename: Rashmi
authors.initials: R
authors.lastname: Tomar
authors.forename: Upama
authors.initials: U
authors.lastname: Singh
mesh_terms: D000586:Amination; D008958:Models, Molecular; D009570:Nitriles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: C543727:3,5-dichlorobenzonitrile; D009570:Nitriles