Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone.

Authors :: Kaur, Manpreet
Mary, Y. Shyma
Panicker, C. Yohannan
Varghese, Hema Tresa
Yathirajan, H.S.
Byrappa, K.
Van Alsenoy, Christian
Source :: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Feb2014, Vol. 120, p445-455. 11p.
Publication Year :: 2014
Abstract: Highlights: [•] IR, Raman spectra and NBO analysis were reported. [•] The wavenumbers are calculated theoretically using Gaussian09 software. [•] The wavenumbers are assigned using PED analysis. [•] The geometrical parameters are in agreement with that XRD data. [ABSTRACT FROM AUTHOR]

Subjects :: *VIBRATIONAL spectra
*QUANTUM chemistry
*RAMAN spectra
*NATURAL orbitals
*X-ray diffraction
*INFRARED spectroscopy

Language :: English
ISSN :: 13861425
Volume :: 120
Database :: Academic Search Index
Journal :: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
Publication Type :: Academic Journal
Accession number :: 93591692
Full Text :: https://doi.org/10.1016/j.saa.2013.10.032

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