On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione

被引：30

作者：

Ibrahim, M. ^{[1
]}

El-Barbary, A. A. ^{[2
]}

El-Nahass, M. M. ^{[2
]}

Kamel, M. A. ^{[2
]}

El-Mansy, M. A. M. ^{[2
]}

Asiri, A. M. ^{[3
,4
]}

机构：

[1] Natl Res Ctr, Dept Spect, Cairo, Egypt

[2] Ain Shams Univ, Fac Educ, Dept Phys, Cairo, Egypt

[3] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah, Saudi Arabia

[4] King Abdulaziz Univ, Ctr Excellence Adv Mat Res, Jeddah 21413, Saudi Arabia

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2012年 / 87卷

关键词：

DCPF; FT-IR; DFT; Vibrational analysis; HOMO-LUMO energies; FULGIDES; ENERGY;

D O I：

10.1016/j.saa.2011.11.039

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：202 / 208

页数：7

共 31 条

[1] Synthesis of 2,3-di-(2-adamantylidene)succinic anhydride: A highly non-photochromic overcrowded fulgide [J].