caa a22 4500 606182381 CHVBK 20210128100815.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-014-0828-8 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0828-8 Tryptophan-[Re6Se8I6]3− Cluster Interaction: A Computational Study [Elektronische Daten] [Leonor Alvarado-Soto, Rodrigo Ramirez-Tagle] The interaction between tryptophan (Trp) and the [Re6Se8I6]3− cluster is studied here using density functional theory calculations including relativistic scalar interactions via the zero-order regular approximation and solvent effects, which we describe in terms of interaction energies, Mulliken charge analysis and molecular orbitals. In the indole functional groups of the Trp-[Re6Se8I6]3− cluster conjugates, modification of the molecular orbitals associated with Trp occurs because states associated with the [Re6Se8I6]3− cluster and the hybrid orbitals have a mixed metal-molecule character, which is attributed to the stronger than expected π interactions facilitated by the indole group in Trp. Here, we find that the energy transfer from hybrid states of Trp-[Re6Se8I6]3− to clusters could reduce intrinsic fluorescence intensity of Trp in the conjugated system. Springer Science+Business Media New York, 2014 Low-energy structures nationallicence Genetic algorithm nationallicence Density functional theory nationallicence Alvarado-Soto Leonor Laboratorio de Bionanotecnologia, Universidad Bernardo O´Higgins, General Gana 1780, Santiago, Chile aut Ramirez-Tagle Rodrigo Laboratorio de Bionanotecnologia, Universidad Bernardo O´Higgins, General Gana 1780, Santiago, Chile aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 623-630 1040-7278 26:2<623 2015 26 10876 https://doi.org/10.1007/s10876-014-0828-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0828-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Alvarado-Soto Leonor Laboratorio de Bionanotecnologia, Universidad Bernardo O´Higgins, General Gana 1780, Santiago, Chile aut NATIONALLICENCE 700 1- Ramirez-Tagle Rodrigo Laboratorio de Bionanotecnologia, Universidad Bernardo O´Higgins, General Gana 1780, Santiago, Chile aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 623-630 1040-7278 26:2<623 2015 26 10876