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Absorption behavior of doxorubicin hydrochloride in visible region in different environments: a combined experimental and computational study.
Chen, Cheng Giuseppe; Nardi, Alessandro Nicola; Giustini, Mauro; D'Abramo, Marco.
Afiliação
  • Chen CG; Department of Chemistry, Sapienza University of Rome, Rome, Italy. marco.dabramo@uniroma1.it.
  • Nardi AN; Department of Chemistry, Sapienza University of Rome, Rome, Italy. marco.dabramo@uniroma1.it.
  • Giustini M; Department of Chemistry, Sapienza University of Rome, Rome, Italy. marco.dabramo@uniroma1.it.
  • D'Abramo M; Department of Chemistry, Sapienza University of Rome, Rome, Italy. marco.dabramo@uniroma1.it.
Phys Chem Chem Phys ; 24(19): 12027-12035, 2022 May 18.
Article em En | MEDLINE | ID: mdl-35536553
The experimental absorption measurements in the interval 350-600 nm (Vis), molecular dynamics simulations, quantum-mechanics calculations and an advanced molecular treatment of simulation data are here combined to provide a complete picture of the absorption behavior in the visible portion of the electromagnetic spectrum of the doxorubicin hydrochloride (DX) molecule in different environments. By such an approach, we have shown that it is possible to characterize the effect of the environment on the DX absorption behavior - including the vibronic contributions - as well as to interpret such differences in terms of molecular electronic excited states, which are found to be strongly influenced by the environment.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article