Microsolvation of NO3−: structural exploration and bonding analysis

摘要: Exploration of the potential energy surfaces (PESs) various microsolvated species associated with microsolvation nitrate anion using density functional theory methods uncovers a rich and complex structural diversity previously unnoticed in scientific literature for [NO3(H2O)n]−, n = 1–6 clusters. Two types interactions are at play stabilizing clusters: traditional water to charge assisted hydrogen bonds (HBs). The formal negative on oxygen atoms strengthens bonding among molecules. There is outstanding agreement between available experimental data (sequential hydration enthalpies, IR spectra, vertical detachment energies) corresponding expectation values obtained from our structures. Each PES heavily populated vicinities global minimum multiple structures contributing properties. last two statements, conjunction results other works (see example Phys. Chem. 2014, 16, 19241) place warning generalized naive practice assigning observations individual