Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone

Tomy Joseph, Hema Tresa Varghese, C. Yohannan Panicker, Thies Thiemann, K. Viswanathan, Christian Van Alsenoy

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

Infrared and Raman spectroscopic analyses were carried out on 1-(4-methoxyphenyl)-4-methylanthraquinone (1). The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian 03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. A computation of the first hyperpolarizability of the compound indicates that this class of substituted anthraquinones may be a good candidate as a NLO material. Optimized geometrical parameters of the compound are in agreement with similar reported structures.

Original languageEnglish
Pages (from-to)17-24
Number of pages8
JournalJournal of Molecular Structure
Volume1005
Issue number1-3
DOIs
Publication statusPublished - Nov 16 2011
Externally publishedYes

Keywords

  • Anthraquinone
  • DFT calculation
  • Hyperpolarizability
  • Infrared spectroscopy
  • Raman spectroscopy

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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