Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb 15;87:202-8. doi: 10.1016/j.saa.2011.11.039. Epub 2011 Nov 23.
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 2.7eV for E and C isomers,respectively.
本工作对（E）-3-（二环丙基亚甲基）-二氢-4-[1-（2,5-二甲基呋喃-3-基）亚乙基]呋喃-2,5-二酮[DCPF]的分子结构和振动频率进行了实验和理论的综合研究。报道了 DCPF 异构体的 FT-IR 光谱在固相中的记录。采用密度泛函理论 DFT/B3LYP 方法，在 6-311G（d，p）基组上计算了平衡几何形状、谐波振动频率、热化学参数、总偶极矩和 HOMO-LUMO 能。结果表明，经缩放的频率与实验值吻合较好。DCPF 异构体的 HOMO 和 LUMO 能分别为 E 和 C 异构体的 3.8 和 2.7eV。
