Development and application of an ab initio Photo-Nanoreactor

点击翻译按钮获取中文摘要

The automatized investigation of chemical reactions enables the creation of complex reaction networks and to identify unknown synthesis routes. The decisive advantage is that the exploration of chemcial reactivity is carried out without a priori assumptions and, thus, is independent of the expertise of the user. In this project, the ab initio nanoreactor, a concept of automatized reaction discovery deverloped in the group of Todd Martínez, will be extended to electronically excited states.The in this project newly developed ab initio photo-nanoreactor will enable the systematic investigation of photochemical reactivity of molecular systems. For that, state-of-the-art GPU accelerated electronic structure methods, such as CASSCF and FOMO-CASCI will be applied. For the description of the non-adiabatic molecular dynamics, ab initio-Mutiple-Spawning (AIMS) will be utilized. The capabilities of the ab initio photo-nanoreactor will be tested with familiar photochemical reactions like [2+2] photo-cycloadditions and photoisomerizations of unsaturated compounds. The photochemical synthesis of highly strained ring systems such as cubane derivates and ladderanes are possible applications.