title: Theoretical and experimental calculations, Mulliken charges and thermodynamic properties of 4-chloro-2-nitroanisole.
abstract: The FT-IR and FT-Raman spectra of 4-chloro-2-nitroanisole were recorded and analyzed. The vibrational wavenumbers were examined theoretically with the aid of the GAUSSIAN 09 package of programs using the B3LYP/6-311G(d,p) and 6-311++G(d,p) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied molecule. The first hyperpolarizability, NBO, HOMO-LUMO, NMR, UV, infrared intensities and Raman intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in good agreement with the values of similar structures.
authors.affiliation: Research Department of Physics, Government Arts College, Ariyalur 621 713, TN, India.
authors.forename: C
authors.initials: C
authors.lastname: Arunagiri
authors.affiliation: Research Department of Physics, A.A. Government Arts College, Musiri 621 201, TN, India. Electronic address: jjmarivu@yahoo.co.in.
authors.forename: M
authors.initials: M
authors.lastname: Arivazhagan
authors.affiliation: Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, TN, India.
authors.forename: A
authors.initials: A
authors.lastname: Subashini
authors.affiliation: Research Department of Physics, A.A. Government Arts College, Musiri 621 201, TN, India.
authors.forename: N
authors.initials: N
authors.lastname: Maruthaiveeran
mesh_terms: D000840:Anisoles / Q000737:chemistry*; D054879:Halogenation; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D000840:Anisoles; C005328:2-nitroanisole
keywords: 4-Chloro-2-nitroanisole; FT-IR; FT-Raman vibrational spectra; HOMO–LUMO; NBO