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

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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 decomposit...

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Autor principal: Giribet, C.G
Otros Autores: Ruiz De Azúa, M.C
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2008
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Giribet, C.G. 
245 1 0 |a 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 
260 |c 2008 
270 1 0 |m Giribet, C. G.; Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, Pab. I, (1428) Buenos Aires, Argentina; email: giribet@df.uba.ar 
506 |2 openaire  |e Política editorial 
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504 |a Helgaker, T, Aa. Jensen, H. J, Jørgensen, P, Olsen, X; Ruud, K, Agren, H, Auer, A. A, Bak, K. L, Bakken, V, Christiansen, O, Coriani, S, Dahle, P, Dalskov, E. K, Enevoldsen, T, Fernandez, B, Hättig, C, Hald, K, Halkier, A, Heiberg, H, Hettema, H, Jonsson, D, Kirpekar, S, Kobayashi, R, Koch, H, Mikkelsen, K. V, Norman, P, Packer, M. J, Pedersen, T. B, Ruden, T. A, Sanchez, A, Saue, T, Sauer, S. P. A, Schimmelpfenning, B, Sylvester-Hvid, K. O, Taylor, P. R, Vahtras, O. DALTON, A Molecular Electronic Structure Program, Release 1.2, 2001 
520 3 |a 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.  |l eng 
593 |a Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, Pab. I, (1428) Buenos Aires, Argentina 
690 1 0 |a COMPLEXATION 
690 1 0 |a ELECTROMAGNETIC WAVE POLARIZATION 
690 1 0 |a MOLECULAR INTERACTIONS 
690 1 0 |a NUCLEAR MAGNETIC RESONANCE 
690 1 0 |a CLOPPA-IPPP ANALYSIS 
690 1 0 |a NUCLEAR COUPLING CONSTANTS 
690 1 0 |a POLARIZATION PROPAGATOR APPROACH 
690 1 0 |a SPIN-SPIN COUPLING CONSTANTS 
690 1 0 |a HYDROGEN BONDS 
690 1 0 |a NITRILE 
690 1 0 |a ARTICLE 
690 1 0 |a CHEMISTRY 
690 1 0 |a ELECTRON TRANSPORT 
690 1 0 |a HYDROGEN BOND 
690 1 0 |a QUANTUM THEORY 
690 1 0 |a ELECTRON TRANSPORT 
690 1 0 |a HYDROGEN BONDING 
690 1 0 |a NITRILES 
690 1 0 |a QUANTUM THEORY 
700 1 |a Ruiz De Azúa, M.C. 
773 0 |d 2008  |g v. 112  |h pp. 4386-4393  |k n. 18  |p J Phys Chem A  |x 10895639  |t Journal of Physical Chemistry A 
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856 4 0 |u https://doi.org/10.1021/jp712113y  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_10895639_v112_n18_p4386_Giribet  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v112_n18_p4386_Giribet  |y Registro en la Biblioteca Digital 
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962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
963 |a VARI 
999 |c 66885 

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