• Ab initio studies of two pyrimidine derivatives as possible photo-switch systems 

      Csehi, András; Woywod, Clemens Joachim; Halász, Gábor J.; Vibok, Agnes (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The six lowest lying electronic singlet states of 8-(pyrimidine-2-yl)quinolin-ol and 2-(4-nitropyrimidine-2- yl)ethenol have been studied theoretically using the complete active space self-consistent-field (CASSCF) and Møller-Plesset second-order perturbation theory (MP2) methods. Both molecules can be viewed as consisting of a frame and a crane component. As a possible mechanism for the excited-state ...