Molekulák – reakciók: Barangolás számítógéppel

Abstract

This paper describes a series of computational studies for a de - tailed understanding of the electronic structures of mainly low coordinated molecules, including carbenes, silylenes, phos - phinidenes, and further low coordinate phosphorus species. By using the general chemical understanding achieved, and also hav - ing the specific computational results on the particular structures, including stability, electron distribution and even spectral proper - ties, we were able to make predictions, and also set up research di rections for experimentalists. In agreement with our predictions, new compounds were synthesized, and previously unexplored re activity was also proven.