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Theoretical study onN-succinimidyl oligothiophenes: A novel class of materials for biological applications

Authors
Journal
Journal of Non-Crystalline Solids
0022-3093
Publisher
Elsevier
Publication Date
Volume
352
Identifiers
DOI: 10.1016/j.jnoncrysol.2006.02.080
Keywords
  • Biological Systems
  • Ab Initio
  • Density-Functional Theory
  • Absorption
  • Luminescence

Abstract

Abstract We present a comparative theoretical study on a novel class of materials which can be used as biomarkers, namely the oligothiophene- N-succinimidyl esters. We study by ab initio coupled-cluster and first-principles density-functional theory calculations the electronic structure and the optical properties of a model system, namely bithiophene- N-succinimidyl, both isolated and coupled to a –C(O)–NH–(CH 2) 3CH 3 group at one terminal position. The latter is supposed to simulate the molecule after the binding to a biomolecule. We show that, although the electronic and optical properties of the isolated molecule are different from those of bithiophene, the binding to a biomolecule almost restores the well known electronic and optical properties of bithiophene.

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