title: FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study.
abstract: The experimental FT-IR and FT-Raman spectra of 2,5-dichlorobenzonitrile molecule were recorded at room temperature, and the results compared with quantum chemical theoretical values using MP2 and DFT methods. Molecular geometry, vibrational wavenumbers and thermodynamic parameters were calculated. 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 the molecule. Most of the modes have wavenumbers in the expected range and the error obtained was in general very low. Several general conclusions were deduced. The NBO analysis has been done and Molecular Electrostatic Potential (MEP) has been plotted.
authors.affiliation: Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense, Madrid 28040, Spain. Electronic address: alcolea@ucm.es.
authors.forename: M
authors.initials: M
authors.lastname: Alcolea Palafox
authors.affiliation: R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India.
authors.forename: Daisy
authors.initials: D
authors.lastname: Bhat
authors.affiliation: R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India.
authors.forename: Yasha
authors.initials: Y
authors.lastname: Goyal
authors.affiliation: Department of Physics, Aligarh Muslim University, Aligarh, India.
authors.forename: Shabbir
authors.initials: S
authors.lastname: Ahmad
authors.affiliation: Department of Physics, Mar Ivanios College, Thiruvananthapuram 6959 015, Kerala, India.
authors.forename: I
authors.initials: I
authors.lastname: Hubert Joe
authors.affiliation: R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India; Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad 201 002, India. Electronic address: v_krastogi@rediffmail.com.
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration
chemical_list: D009570:Nitriles
keywords: DFT; Dichlorobenzonitrile; IR; Raman; Scaling wavenumbers