An orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusters

A computational study of (ethanol)n-water, n = 1 to 5 heteroclusters was carried out employing the B3LYP/6-31+G(d) approach. The molecular (MO) and atomic (AO) orbital analysis and the topological study of the electron density provided results that were successfully correlated. Results were compared...

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Autores:

Tipo de recurso:

Fecha de publicación:

2012

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/1362

Acceso en línea:

http://hdl.handle.net/11407/1362

Palabra clave:

Computational studies
Electron density analysis
Ethanol-water
Heteroclusters
Linear geometry
Methanol-water
Molecular graphs
Orbital analysis
Proton donors
Small clusters
Weak interactions
Carrier concentration
Electron density measurement
Hydrogen bonds
Methanol
Monomers
Ethanol

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restrictedAccess

License

http://purl.org/coar/access_right/c_16ec