Reduced Density Gradien t along Bond Paths in Differ ent Chemical Bond s

Although chemical bond is the cornerstone of chemistry, there is n o a precise and clear-cut definitio n for bonds even in spe cialized che mistry texts. It seems the best defin ition has bee n proposed by Bader, who used electron den sity as an information source and introduced t he concept of bond pat h (BP) [۱]. According to this definition, existence of a BP in equilibrium geometry is both necessary and sufficient condition fo r the existence of a ch emical bond. However , in contras t to Bader, several authors claim ed that the presence of a BP is not necessar ly indicative of attracti ve interactions and should be interpreted as either bonding or nonbonding, attracti ve or repulsive [۲,۳].Another disadvantage of BP is that it cannot distinct between different t ype of che mical bonds. On the other hand, Johnson and co-workers developed an approa ch to detect noncovalent interactions based on the electron density an d its deriva tives [۴]. In the current work, we will calculate reduced d ensity gradi ent along B Ps of different bonding (covalent and van de r Waals) and nonbonding interactions to find a better definition for chemical bo nd.

کلیدواژه ها:

QTAIM ، Bond Path ، Reduced Density Gradient.