Microsolvation of NO3 -: Structural exploration and bonding analysis
Exploration of the potential energy surfaces (PESs) of various microsolvated species associated with the microsolvation of the nitrate anion using density functional theory methods uncovers a rich and complex structural diversity previously unnoticed in the scientific literature for the [NO3(H2O)n]−...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2016
- Institución:
- Universidad de Medellín
- Repositorio:
- Repositorio UDEM
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udem.edu.co:11407/2870
- Acceso en línea:
- http://hdl.handle.net/11407/2870
- Palabra clave:
- Chemical bonds
Density functional theory
Molecules
Nitrates
Potential energy
Quantum chemistry
Density functional theory methods
Expectation values
Individual structures
Multiple structures
Scientific literature
Sequential hydrations
Structural diversity
Vertical detachment energies
Hydrogen bonds
- Rights
- restrictedAccess
- License
- http://purl.org/coar/access_right/c_16ec
Summary: | Exploration of the potential energy surfaces (PESs) of various microsolvated species associated with the microsolvation of the nitrate anion using density functional theory methods uncovers a rich and complex structural diversity previously unnoticed in the scientific literature for the [NO3(H2O)n]−, n = 1–6 clusters. Two types of interactions are at play in stabilizing the clusters: traditional water to water and charge assisted nitrate to water hydrogen bonds (HBs). The formal negative charge on oxygen atoms in nitrate strengthens hydrogen bonding among water molecules. There is outstanding agreement between available experimental data (sequential hydration enthalpies, IR spectra, and vertical detachment energies) and the corresponding expectation values obtained from our structures. Each PES is heavily populated in the vicinities of the corresponding global minimum with multiple structures contributing to the experimental properties. The last two statements, in conjunction with results from other works (see for example Phys. Chem. Chem. Phys. 2014, 16, 19241) place a warning on the generalized and naive practice of assigning experimental observations to individual structures. |
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