Document Details

Document Type : Article In Journal 
Document Title :
On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4- [1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione
On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4- [1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione
 
Subject : Chemistry 
Document Language : English 
Abstract : In this work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene] furan-2,5-dione [DCPF] were reported. The FT-IR spectra of DCPF isomers are recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that scaled frequencies are in good agreement with experimental values. The HOMOs and the LUMOs energies of DCPF isomers were 3.8 and 2.7 eV for E and C isomers,respectively. 
ISSN : 1386-1425 
Journal Name : Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 
Volume : 87 
Issue Number : 2012 
Publishing Year : 1433 AH
2012 AD 
Article Type : Article 
Added Date : Thursday, February 16, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
M IbrahimIbrahim, M ResearcherDoctoratemethat.ibrahim@gmail.com
A A El-BarbaryEl-Barbary, A AResearcherDoctorate 
M M El-NahassEl-Nahass, M MResearcherDoctorate 
M A KamelKamel, M AResearcherDoctorate 
M A.M El-MansyEl-Mansy, M A.MResearcherDoctorate 
عبدالله محمد عسيريAsiri, Abdullah MohamedResearcherDoctorateaasiri2@kau.edu.sa

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