Artículo
Sosa, G.L.; Peruchena, N.M.; Contreras, R.H.; Castro, E.A. "Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds" (2002) Journal of Molecular Structure: THEOCHEM. 577(2-3):219-228
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Abstract:
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 density are analyzed employing the Bader's Atoms In Molecules (AIM) theory. A good correlation between the structural parameters and the properties of charge density is found. Then, using the Natural Bond Orbitals (NBO) approach, the effects of charge transfer interactions on the behavior of the C-H bond are investigated. It is found that the competitive effects between intermolecular no → σ(C-H)* and intramolecular nF → σ(C-H)* of charge transfer interactions in the CH4-nFn/H2O systems causes a decrease of the σ(C-H)* antibond occupation number, and concomitantly, a contraction of the corresponding C-H bond. In the NO2CH3/H2O system, the only charge transfer interaction, the no → σ(C-H)* intermolecular interaction cause a increase of the σ(C-H)* antibond occupation number which entails a slight lengthening of the corresponding C-H bond. © 2002 Elsevier Science B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds |
| Autor: | Sosa, G.L.; Peruchena, N.M.; Contreras, R.H.; Castro, E.A. |
| Filiación: | Facultad de Ciencias Exactas y Naturales y Agrimensura, UNNE, Corrientes, Argentina Departamento de Física, Facultad de Ciencias Exactas y Naturales UBA, Ciudad Universitaria, Pabellón I, Núez, Buenos Aires 1154, Argentina Departamento de Química, CEQUINOR, Facultad de Ciencias Exactas, UNLP, C.C. 962, La Plata 1900, Argentina |
| Palabras clave: | 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 |
| Año: | 2002 |
| Volumen: | 577 |
| Número: | 2-3 |
| Página de inicio: | 219 |
| Página de fin: | 228 |
| DOI: | http://dx.doi.org/10.1016/S0166-1280(01)00670-4 |
| Título revista: | Journal of Molecular Structure: THEOCHEM |
| Título revista abreviado: | J. Mol. Struct. THEOCHEM |
| ISSN: | 01661280 |
| CODEN: | THEOD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v577_n2-3_p219_Sosa |
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Citas:
---------- APA ----------
Sosa, G.L., Peruchena, N.M., Contreras, R.H. & Castro, E.A. (2002) . Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds. Journal of Molecular Structure: THEOCHEM, 577(2-3), 219-228.http://dx.doi.org/10.1016/S0166-1280(01)00670-4
---------- CHICAGO ----------
Sosa, G.L., Peruchena, N.M., Contreras, R.H., Castro, E.A. "Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds" . Journal of Molecular Structure: THEOCHEM 577, no. 2-3 (2002) : 219-228.http://dx.doi.org/10.1016/S0166-1280(01)00670-4
---------- MLA ----------
Sosa, G.L., Peruchena, N.M., Contreras, R.H., Castro, E.A. "Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds" . Journal of Molecular Structure: THEOCHEM, vol. 577, no. 2-3, 2002, pp. 219-228.http://dx.doi.org/10.1016/S0166-1280(01)00670-4
---------- VANCOUVER ----------
Sosa, G.L., Peruchena, N.M., Contreras, R.H., Castro, E.A. Topological and NBO analysis of hydrogen bonding interactions involving C-H···O bonds. J. Mol. Struct. THEOCHEM. 2002;577(2-3):219-228.http://dx.doi.org/10.1016/S0166-1280(01)00670-4
