Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds

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Ab initio calculations are used to analyze the effect of C-H···O hydrogen bonding interactions on the C-H bond length. Methane derivatives, CH4-nXn (where n = 1, 2, 3 for X = F and n = 1 for X = NO2) are taken as proton donors and H2O as acceptor. The topological properties of electronic charge dens...

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Detalles Bibliográficos
Autores principales: Sosa, G.L., Peruchena, N.M., Contreras, R.H., Castro, E.A.
Formato: JOUR
Materias:
Bader's AIM theory
Charge transfer
Hydrogen bonding
Intermolecular interactions
NBO
alkane derivative
hydrogen
methane derivative
unclassified drug
article
binding affinity
energy transfer
hydrogen bond
molecular interaction
proton transport
reaction analysis
vibration
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v577_n2-3_p219_Sosa
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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