Quantum-chemical calculation of fragments of silica functionalized by nitrogen-, phosphorusand sulfur-containing groups
As a result of quantum-chemical calcula- tions (DFT/b3lyp/6-31g(d,p) of fragments, which reflect the surface structure of xerogels, functionalized by amine, phosphinoxide and thiourea groups, the geometrical parameters of these complexing group and the potential existence of they intramolecular interactions were found