FT-IR spectroscopic analyses of 2-(2-furanylmethylene) propanedinitrile.
In the present work, a computational study for the optimized molecular structural parameters, thermo-chemical 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 7.5D and HOMO-LUMO energy gap of 3.92eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications.
Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
H S
HS
Soliman
Kh M
KhM
Eid
H A M
HA
Ali
M A M
MA
El-Mansy
S M
SM
Atef
D005663:Furans / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory; D012993:Solar Energy; D017550:Spectroscopy, Fourier Transform Infrared
D005663:Furans; D009570:Nitriles