title: Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone.
abstract: FT-IR and FT-Raman spectra of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone were recorded and analyzed. The vibrational wavenumbers were computed using B3LYP/6-31G∗ and SDD basis. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular electrostatic potential was performed by the DFT method and infrared intensities and Raman activities are also reported. MEP shows that the negative potential sites are on oxygen atoms and the positive potential sites are around the nitrogen atoms. The geometrical parameters of the title compound (SDD) are in agreement with XRD crystal structure data. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics.
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: Manpreet
authors.initials: M
authors.lastname: Kaur
authors.affiliation: Department of Physics, Bharathiar University, Coimbatore, Tamilnadu, India.
authors.forename: Y Shyma
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: H S
authors.initials: HS
authors.lastname: Yathirajan
authors.affiliation: Materials Science Center, University of Mysore, NCHS Building, Manasgangotri, Mysore, India.
authors.forename: K
authors.initials: K
authors.lastname: Byrappa
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
mesh_terms: D014150:Antipsychotic Agents / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D010640:Phenothiazines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D014150:Antipsychotic Agents; D010640:Phenothiazines
keywords: DFT; FT-IR; FT-Raman; Hyperpolarizability; MEP; Phenothiazine