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

doi:10.1016/j.molstruc.2011.07.060

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 journal › Article › peer-review

12 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 language	English
Pages (from-to)	17-24
Number of pages	8
Journal	Journal of Molecular Structure
Volume	1005
Issue number	1-3
DOIs	https://doi.org/10.1016/j.molstruc.2011.07.060
Publication status	Published - Nov 16 2011
Externally published	Yes

Keywords

Anthraquinone
DFT calculation
Hyperpolarizability
Infrared spectroscopy
Raman spectroscopy

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

Access to Document

10.1016/j.molstruc.2011.07.060

Cite this

Joseph, T., Varghese, H. T., Panicker, C. Y., Thiemann, T., Viswanathan, K., & Van Alsenoy, C. (2011). Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone. Journal of Molecular Structure, 1005(1-3), 17-24. https://doi.org/10.1016/j.molstruc.2011.07.060

Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone. / Joseph, Tomy; Varghese, Hema Tresa; Panicker, C. Yohannan et al.
In: Journal of Molecular Structure, Vol. 1005, No. 1-3, 16.11.2011, p. 17-24.

Research output: Contribution to journal › Article › peer-review

Joseph, T, Varghese, HT, Panicker, CY, Thiemann, T, Viswanathan, K & Van Alsenoy, C 2011, 'Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone', Journal of Molecular Structure, vol. 1005, no. 1-3, pp. 17-24. https://doi.org/10.1016/j.molstruc.2011.07.060

@article{2133eb9bdfd84df1833999db95950b24,

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

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.",

keywords = "Anthraquinone, DFT calculation, Hyperpolarizability, Infrared spectroscopy, Raman spectroscopy",

author = "Tomy Joseph and Varghese, \{Hema Tresa\} and Panicker, \{C. Yohannan\} and Thies Thiemann and K. Viswanathan and \{Van Alsenoy\}, Christian",

year = "2011",

month = nov,

day = "16",

doi = "10.1016/j.molstruc.2011.07.060",

language = "English",

volume = "1005",

pages = "17--24",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone

AU - Joseph, Tomy

AU - Varghese, Hema Tresa

AU - Panicker, C. Yohannan

AU - Thiemann, Thies

AU - Viswanathan, K.

AU - Van Alsenoy, Christian

PY - 2011/11/16

Y1 - 2011/11/16

N2 - 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.

AB - 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.

KW - Anthraquinone

KW - DFT calculation

KW - Hyperpolarizability

KW - Infrared spectroscopy

KW - Raman spectroscopy

UR - https://www.scopus.com/pages/publications/80755153693

UR - https://www.scopus.com/pages/publications/80755153693#tab=citedBy

U2 - 10.1016/j.molstruc.2011.07.060

DO - 10.1016/j.molstruc.2011.07.060

M3 - Article

AN - SCOPUS:80755153693

SN - 0022-2860

VL - 1005

SP - 17

EP - 24

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1-3

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this