Elect ron density analysis of noncovalent P… N interac tions

Nonco valent int eractions play important roles in different areas of chemistry and bioch emistry. Generally, thi s type of interactions encompasse s hydrogen bonds, halogenbonds, van der Waals interaction, steric r epulsion, and London dispersion. Recently, Sch einer and co -workers fo und a new class of interactions bet ween the N atom of HSN and the P atom of pho sphine [۱]. They also f ound that w hen ଷ is paired with ଷ, the P and N atoms face one another dire ctly and form a interaction [۲]. Acc ording to t heir calculations, although these interactions are generally weak, their binding energy can be e nhanced if the H ڮ atom of the phosphine is repla ced by Cl or F atoms [۳]. In the current work, quantum the ory of atoms in molecu les (QTAIM) is use d for some ڮ int eractions to gain a deeper under standing of the nature of these bon ds. Our focus will be on the electrostatic asp ect of these bonds.

کلیدواژه ها:

Nonc ovalent Interaction ، Ato mic Multip ole Moment ، QTAIM