O-H small middle dot small middle dot small middle dotPt(II): Hydrogen Bond with a Strong Dispersion Component

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Physical Chemistry

Background:

• Platinum(II) complexes are crucial in chemotherapy and catalysis.
• Understanding their interactions in aqueous solutions is vital for their application.
• The role of non-covalent interactions in platinum complex behavior is not fully elucidated.

Purpose of the Study:

• To investigate the interaction between water molecules and platinum(II) complexes.
• To characterize the nature and strength of hydrogen bonding in these systems.
• To determine the influence of dispersion forces on the interaction.

Main Methods:

• Ab initio calculations using the MP2 level of theory.
• Modeling the interaction between a water molecule and trans-[Pt(OH)2(NH3)2].
• Analysis of hydrogen bond components, including dispersion.

Main Results:

• A significant hydrogen bond (HO-H···Pt(II)) was identified.
• A strong dispersion component (approximately 4 kcal mol(-1)) contributes to the hydrogen bond.
• The dispersion interaction was found to be independent of the complex's charge.

Conclusions:

• Dispersion forces play a crucial role in the interaction between water and platinum(II) complexes.
• This type of hydrogen bond interaction is likely prevalent in aqueous solutions of platinum(II) complexes.
• The findings contribute to a better understanding of platinum complex solvation and reactivity.