Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations.
The conformational behavior and structural stability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride were investigated by using density functional theory. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride have been investigated experimentally and theoretically. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of the title compound is 15.8×10(-30)esu, and is 121.54 times that of the standard NLO material urea and the title compound is an attractive object for future studies of nonlinear optical properties. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported.
Department of Physics, Fatima Mata National College, Kollam, Kerala, India; Department of Physics, University College, Trivandrum, Kerala, India.
Y Sheena
YS
Mary
Department of Physics, University College, Trivandrum, Kerala, India.
K
K
Raju
Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
C Yohannan
CY
Panicker
Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
Abdulaziz A
AA
Al-Saadi
Graduate School of Interdisciplinary Engineering Sciences, Kyushu University, Fukuoka, Japan; United Arab Emirates University, Al Ain, United Arab Emirates.
Thies
T
Thiemann
D000812:Anhydrides / Q000737:chemistry*; D002934:Cinnamates / Q000737:chemistry*; D054879:Halogenation; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D000812:Anhydrides; D002934:Cinnamates; C029010:cinnamic acid
Cinnamic acid; Conformational analysis; FT-IR; FT-Raman; MEP