Project financed by UEFISCDI, Ministry of National Education


Program PN II - Humane Resurces

Project type : Research projects for young research teams (TE)

Project code: PN-II-RU-TE-2011-3-0124

Period: 2011-2014

PROJECT LEADER: Dr. ATTILA BENDE (Scientific Researcher I)

TITLE: Dynamics of molecular excited states in interaction with coherent pulsed radiation

ABSTRACT: The objective of this research is to establish, using quantum chemical methods, the excited-state pattern in different molecular systems in order to explain their individual behavior and response to the interaction with coherent pulsed UV light. Starting with computing the vertical excitation energies and the UV absorption spectra, different geometry relaxation pathways involved critical points on potential energy surfaces will be described. Three basic phenomena related to the molecular excited states is investigated. First, we will define the optimal conditions of new covalent bond forming in case of 6-benzyluracil, as a model system for DNA-protein crosslinking by searching those relaxation pathways which are not crossed by many ultrafast radiationless energy dissipating channels. Second, the photoprotectant properties of different molecular species, like, benzophenone, octyl-methoxycinnamate will be described. As an active agent of different sunscreens, the capacity of these molecules in absorbing UV-B radiation will be described. Third, several possible photophysical degradation pathways of bis(2-ethylhexyl) phthalate will be given and as a basic component of many plastics its plasticizer effect under UV radiation will be investigated.

Final Scientific Report: October 2011 - September 2014 PDF (in Romanian)

Synthetic Scientific Report: October 2011 - September 2014 PDF (in English)


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