Qm and qm/mm studies on organic and bioinorganic systems

Identifier:  TDX:875

Handle: https://hdl.handle.net/20.500.11797/TDX875

Authors:  Nonell Canals, Alfons

Abstract:
The application of computational chemistry has been expanding in recent years. It is due the huge increase of the available computer resources and the improvement of more effective software. It helps the computational chemistry to become increasingly closer to understand and solve key chemical problems.<br/>Some years ago, only small systems with a reduced number of atoms can be studied. Nowadays, the better efficiency of the quantum mechanics methods (QM) plus the possibility to work with hybrid (QM/MM), mixing quantum mechanics and molecular mechanics methods, implies a huge increment of possibilities.<br/>In this thesis, some applications of QM and QM/MM are summarized and different organic (thermal stability of 4-helicenes, asymmetric synthesis of 5-helicenequinones and the application of guanidinium salts derivatives as organocatalyst) and bioinorganic (study the role of selenium and molybdenum or tungsten in the active center of the formate dehydrogenases enzymes) have been studied.