The role of transition metal ions in hydrogen bonded networks: A density functional molecular orbital theory study

The capacity of biureto- (C2N3O2H 32-) and dithiobiureto- (C2N3S 2H41-) complexes of nickel, L2Ni(bt) and L2Ni(dbt) [L2 = (CO)2, (PH 3)2, (NH3)2, acac -,† (Cl-)2, (CN-) 2] to form hydrogen bonds with complementary probe molecules has been studied using density functional molecular orbital theory. Th...