Home
Resources
Publications
A Theoretical Study on the Low-Lying Excited States of 2,2':5',2''-terthiophene and 2,2':5',2'':5'',2'''-quaterthiophene

A Theoretical Study on the Low-Lying Excited States of 2,2':5',2''-terthiophene and 2,2':5',2'':5'',2'''-quaterthiophene

Mercedes Rubio, Manuela Merchán, Enrique Ortí

Chemphyschem. 2005 Jul 11;6(7):1357-68.

PMID: 15942967

Abstract:

The nature and properties of the low-lying singlet and triplet valence excited states of 2,2':5',2''-terthiophene (terthiophene) and 2,2':5',2'':5'',2'''-quaterthiophene (tetrathiophene) are discussed on the basis of high-level ab initio computations. The spectroscopic features determined experimentally for short alpha-oligothiophenes are rationalised on theoretical grounds. Special attention is devoted to the nonradiative decay process through intersystem crossing (ISC) from the singlet to the triplet manifold, which is known to be relatively less efficient in tetrathiophene. Along the geometry relaxation of the S1 state of terthiophene, the S1 and T2 states become degenerate, which leads to a favourable situation for the occurrence of ISC. The parallel process is expected to be less favoured in tetrathiophene because of the less efficient spin-orbit coupling and the increase of the S1-T2 energy gap.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP5632291	2,2′:5′,2′′:5′′,2′′′-Quaterthiophene		5632-29-1	Price

As a specialist in analytical chemical Products, Alfa Chemistry offers consumers a wealth of raw materials and a full range of technologies and services.

QUICK LINKS

HEADQUARTERS

Tel:

Fax:

Email: