On the natu re of Mg -L interactions (L= BF, CO, N۲, NH۳ a nd H۲O): A sym metric-a dapted perturbatio n theory ( SAPT) stu dy

Magnesium (Mg ) plays a prominent role in ma ny structura l and reactive biochemical proces ses. Over ۳۰۰ enzymes require ma gnesium ions for their catalytic acti vity, including all enzym es utilizing [۱], synth esizing ade nosine triphosphate (A TP), or tho se that use other nucleo tides to synthesize DN A and RNA [۲]. Thus, an accurate and well-ba lanced theoretical description of the ligand bind ing ability and hydrati on of Mg(II) ions is req uired in or der to increase our understanding of magnesium enzymology using the tools of computational quant um chemistry.In this contribution, we report our theoretical study on geometries and electronic structures of Mg-li gand interactions. The main goal of this investigation is to provide r eliable high level benchmark ab ini tio results for a set of ۱:۱ complexes in order to improve the energetic, struct ural, and electronic des cription of the ligand binding ability of a simplified chloro phyll model (Figure ۱).

کلیدواژه ها:

Mag nesium ، SAP T ، Mg-liga nd interactio ns ، Dispersion.