Publication
Title
Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone
Author
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 SOD 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. (C) 2013 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Publication
Oxford : 2014
ISSN
1386-1425
Volume/pages
120(2014), p. 445-455
ISI
000331342500057
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 04.04.2014
Last edited 09.07.2017
To cite this reference