期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 105, 期 -, 页码 545-549出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2012.12.051
关键词
FT-IR; DFT; B3LYP; Vibrational analysis; HOMO-LUMO energies
类别
In the present work, a computational study for the optimized molecular structural parameters, thermochemical parameters, total dipole moment, HOMO-LUMO energy gap and a combined experimental and computational study for FT-IR spectra for 2-(2-furanylmethylene) propanedinitrile have been investigated using B3LYP utilizing 6-31G and 6-311G basis set. Our calculated results showed that the investigated compound possesses a dipole moment of 7.5 D and HOMO-LUMO energy gap of 3.92 eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications. (C) 2013 Elsevier B.V. All rights reserved.
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