Catalysis plays an important role in almost all branches of chemistry, making the development of efficient catalysts a constant challenge. Both experimental and computational approaches to catalyst design are very active in contemporary research, and their interplay leads to synergistic effects in the final result. The activation of small molecules by a suitable catalyst is the first step of many chemical transformations in the synthesis of new compounds and materials. Over the last 60 years, research in the field of organometallic chemistry has made an important contribution to catalyst design and has produced a large number of highly reactive and selective compounds for homogeneous catalysis. However, the increasing need for more environmentally friendly alternatives leads to an intensive search for metal-free catalysts, including metal-free hydride donors, catalysts for the activation of C-H bonds and the activation of N2, CH4 and other stable molecules. In this project, we propose that molecular systems based on bis-phosphines, in which the substituents on the phosphorus are strong electron-donating groups, are very powerful hydride donors that can reduce CO2. Furthermore, we foresee that these systems in combination with strong Lewis acids are able to activate dinitrogen (N2) and methane (CH4). All these hypotheses will be answered though computational study. Selected molecular systems will undergo experimental studies. Methods for the synthesis of perspective bis-phosphines will be developed and the prepared compounds will be evaluated experimentally. In addition to the scientific results in the form of publications in high-ranking journals, this project is also important because it opens up a new avenue of research in Croatia and enables the transfer of knowledge and expertise in the field of phosphine chemistry through the participation of the team's German partner. In addition, the students involved in the project will gain valuable professional experience.