Vibrational spectra, molecular structure, NBO, HOMO-LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory.
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.
Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
R
R
Renjith
Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
Y Sheena
YS
Mary
Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
Hema Tresa
HT
Varghese
Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
C Yohannan
CY
Panicker
Graduate School of Interdisciplinary Engineering Sciences, Kyushu University, Fukuoka, Japan; United Arab Emirates University, Al Ain, United Arab Emirates.
Thies
T
Thiemann
University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
Christian
C
Van Alsenoy
D000880:Anthraquinones / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D000880:Anthraquinones
Anthraquinone; DFT calculation; Hyperpolarizability; Infrared spectroscopy; Raman spectroscopy