A DFT and TDDFT investigation of interactions between pyrene and amino acids with cyclic side chains

Nursel Acar,Armagan Kinal,Nilgün Yener, Arzu Yavaş,Pınar Güloğlu

Computational and Theoretical Chemistry（2016）

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摘要

•Complexes between pyrene and amino acids with cyclic side chains were optimized.•Solvent effect was investigated by using Polarizable Continuum Model in water.•The first 40 singlet electronic transitions have been determined.•Py–Trp system is found to be a potential candidate for electron transfer systems.

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关键词

Pyrene,Amino acid,Intermolecular charge transfer,Density functional theory,Time-dependent density functional theory,Polarizable Continuum Model

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