TY - JOUR
T1 - Vibrational spectra, molecular structure, NBO, HOMO-LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory
AU - Renjith, R.
AU - Mary, Y. Sheena
AU - Varghese, Hema Tresa
AU - Panicker, C. Yohannan
AU - Thiemann, Thies
AU - Van Alsenoy, Christian
N1 - Funding Information:
RR thanks University Grants Commission, India, for a research fellowship and the authors are thankful to University of Antwerp for access to the university’s CalcUA Supercomputer Cluster.
PY - 2014/10/15
Y1 - 2014/10/15
N2 - Anthraquinone derivatives are most important class of a system that absorb in the visible region. Infrared and Raman spectroscopic analyses were carried out on 1,4-bis(4-formylphenyl)anthraquinone. The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian09 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. 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.
AB - Anthraquinone derivatives are most important class of a system that absorb in the visible region. Infrared and Raman spectroscopic analyses were carried out on 1,4-bis(4-formylphenyl)anthraquinone. The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian09 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. 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.
KW - Anthraquinone
KW - DFT calculation
KW - Hyperpolarizability
KW - Infrared spectroscopy
KW - Raman spectroscopy
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U2 - 10.1016/j.saa.2014.04.085
DO - 10.1016/j.saa.2014.04.085
M3 - Article
C2 - 24835730
AN - SCOPUS:84900861221
SN - 1386-1425
VL - 131
SP - 225
EP - 234
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
ER -