Electronic structure analysis and vertical ionization energies of thiophene and ethynylthiophenes

Journal of Chemical Sciences

Manoj K Mishra1¹  Raman K Singh¹ 

[1]Department of Chemistry, Indian Institute of Technology Bombay, Powai 400 076$$

关键词: Thiophenic conjugated polymers;    electron propagator;    ionization energy;    Dyson orbital;    𝜋 electron density.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Results from different decouplings of the electron propagator theory using MP2/6-311𝑔 (2𝑑𝑓, 2𝑝) and MP2/6-311++𝑔 (2𝑑𝑓, 2𝑝) optimized geometries have been performed to investigate first eight vertical ionization energies and the corresponding Dyson orbitals. The results computed are in good agreement with experimental ionization energies and help clear the ambiguities of experimental photoelectron spectrum (PES) assignments. Detailed examination of the 𝜋-orbital density distribution of Dyson orbitals provides clarity in PES assignments and new insights about the topology of ring 𝜋 and ethynyl 𝜋𝑐-𝑐 electron density distribution which may be tapped for improved nonlinear optical/electrochemical response from the thiophenic conjugated polymers.

【 授权许可】

Unknown