Vibrational spectroscopic (FT-IR, FT-Raman, SERS) and quantum chemical calculations of 3-(10,10-dimethyl-anthracen-9-ylidene)-N,N,N-trimethylpropanaminiium chloride (Melitracenium chloride)

Mary, Y. Shyma and Jojo, P. J. and Alsenoy, Christian Van and Kaur, Manpreet and Siddegowda, M. S. and Yathirajan, H. S. and Nogueira, Helena I. S. and Cruz, Sandra M. A. (2014) Vibrational spectroscopic (FT-IR, FT-Raman, SERS) and quantum chemical calculations of 3-(10,10-dimethyl-anthracen-9-ylidene)-N,N,N-trimethylpropanaminiium chloride (Melitracenium chloride). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 120. 370 - 380. ISSN 1386-1425

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Official URL: https://doi.org/10.1016/j.saa.2013.10.021

Abstract

FT-IR, FT-Raman spectra of Melitracenium chloride were recorded and analyzed. SERS spectrum was recorded in silver colloid. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters (SDD) of the title compound are in agreement with the XRD results. The presence anthracene ring modes in the SERS spectrum suggest a tilted orientation with respect to the metal surface. The methyl groups in the title molecule are also close to the metal surface. The first hyperpolarizability, NBO analysis and molecular electrostatic potential results are also reported.

Item Type: Article
Uncontrolled Keywords: Melitracenium, SERS, FT-IR, FT-Raman, PED
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 18 Oct 2019 05:56
Last Modified: 18 Oct 2019 05:56
URI: http://eprints.uni-mysore.ac.in/id/eprint/9268

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