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Abstract:

The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPPCLOPPA approach (where CLOPPA is the Contributions from Localized Orbitals within the Polarization Propagator Approach and IPPP is the Inner Projections of the Polarization Propagator). The decomposition of the J coupling allows one to classify these effects as those due to changes in the geometric structure and those that directly involve the transmission mechanisms. This latter contribution admits a further classification, taking into account its electronic origin. As an example, the cooperative effects on intermolecular 2h(N,C) couplings of the linear complexes (CNH)n (n = 2, 3, 4) are discussed. © 2008 American Chemical Society.

Registro:

Documento: Artículo
Título:CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
Autor:Giribet, C.G.; Ruiz De Azúa, M.C.
Filiación:Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, Pab. I, (1428) Buenos Aires, Argentina
Palabras clave:Complexation; Electromagnetic wave polarization; Molecular interactions; Nuclear magnetic resonance; CLOPPA-IPPP analysis; Nuclear coupling constants; Polarization Propagator Approach; Spin-spin coupling constants; Hydrogen bonds; nitrile; article; chemistry; electron transport; hydrogen bond; quantum theory; Electron Transport; Hydrogen Bonding; Nitriles; Quantum Theory
Año:2008
Volumen:112
Número:18
Página de inicio:4386
Página de fin:4393
DOI: http://dx.doi.org/10.1021/jp712113y
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
CAS:Nitriles
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v112_n18_p4386_Giribet

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Citas:

---------- APA ----------
Giribet, C.G. & Ruiz De Azúa, M.C. (2008) . CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes. Journal of Physical Chemistry A, 112(18), 4386-4393.
http://dx.doi.org/10.1021/jp712113y
---------- CHICAGO ----------
Giribet, C.G., Ruiz De Azúa, M.C. "CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes" . Journal of Physical Chemistry A 112, no. 18 (2008) : 4386-4393.
http://dx.doi.org/10.1021/jp712113y
---------- MLA ----------
Giribet, C.G., Ruiz De Azúa, M.C. "CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes" . Journal of Physical Chemistry A, vol. 112, no. 18, 2008, pp. 4386-4393.
http://dx.doi.org/10.1021/jp712113y
---------- VANCOUVER ----------
Giribet, C.G., Ruiz De Azúa, M.C. CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes. J Phys Chem A. 2008;112(18):4386-4393.
http://dx.doi.org/10.1021/jp712113y