Jump to main content
Jump to site search


Ground and Excited-State Electronic Structure of Sandwich Compounds Cp2(ME)2 Contain (ME)2 Four-Membered Ring (Cp=C5H5; M=Ni, Pd, Pt; E = O, S, Se, Te)

Abstract

The structure, nature of chemical bonds and aromaticity of Cp2(ME)2 (M=Ni, Pd, Pt; E=O, S, Se, Te) have been studied using density functional theory. The charge transfers from the ground state (GS) to the vertical excited state (VES), as well as the differences of structure and nature between the GS and adiabatic excited state (AES) have been discussed. The results show that the HOMO (highest occupied molecular orbital) − LUMO (lowest unoccupied molecular orbital) gaps of the studied compounds are small. Hence, the electron in the HOMO is easy to be excited to ES. The electron transition from HOMO to LUMO, the strengths and nature of M-E bond, M-Cp and E…E interactions, the aromatic of (ME)2 (M=Ni, Pd, Pt; E= O, S, Se, Te) rings are correlated to the periods of M and E atom. The electron excitation enhances the chemical bond strength of (ME)2 ring.

Back to tab navigation

Supplementary files

Publication details

The article was received on 12 Jul 2017, accepted on 11 Sep 2017 and first published on 12 Sep 2017


Article type: Paper
DOI: 10.1039/C7NJ02528A
Citation: New J. Chem., 2017, Accepted Manuscript
  •   Request permissions

    Ground and Excited-State Electronic Structure of Sandwich Compounds Cp2(ME)2 Contain (ME)2 Four-Membered Ring (Cp=C5H5; M=Ni, Pd, Pt; E = O, S, Se, Te)

    X. Han, J. Lv, L. Meng, Q. Li and X. Li, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ02528A

Search articles by author

Spotlight

Advertisements