The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative contributions involving the interaction of the σ lone pair of the acceptor n...
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2006
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| LEADER | 06366caa a22007817a 4500 | ||
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| 001 | PAPER-6937 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203639.0 | ||
| 008 | 190411s2006 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-33750368905 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a JPCAF | ||
| 100 | 1 | |a Giribet, C.G. | |
| 245 | 1 | 4 | |a The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence |
| 260 | |c 2006 | ||
| 270 | 1 | 0 | |m Giribet, C.G.; Department of Physics, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina; email: giribet@df.uba.ar |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative contributions involving the interaction of the σ lone pair of the acceptor nucleus with vacant molecular orbitals localized in the F-H⋯F moiety and with other molecular orbitals localized in the donor molecule. The origin of the sign of each contribution is fully determined by analyzing the response of the electronic system to the magnetic perturbation at the acceptor F nucleus. 2hJ(F,F) coupling in the FH⋯F -, which is positive for all F-F distances, is also analyzed in order to look for the differences with the former case. © 2006 American Chemical Society. |l eng | |
| 593 | |a Department of Physics, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a MAGNETIC COUPLINGS |
| 690 | 1 | 0 | |a MAGNETIC PROPERTIES |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS |
| 690 | 1 | 0 | |a MOLECULAR STRUCTURE |
| 690 | 1 | 0 | |a PERTURBATION TECHNIQUES |
| 690 | 1 | 0 | |a ELECTRONIC SYSTEMS |
| 690 | 1 | 0 | |a INTERMOLECULAR COUPLINGS |
| 690 | 1 | 0 | |a MAGNETIC PERTURBATION |
| 690 | 1 | 0 | |a MOLECULAR ORBITALS |
| 690 | 1 | 0 | |a DIMERS |
| 700 | 1 | |a Ruiz De Azúa, M.C. | |
| 773 | 0 | |d 2006 |g v. 110 |h pp. 11575-11583 |k n. 40 |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/jp060095c |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_10895639_v110_n40_p11575_Giribet |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v110_n40_p11575_Giribet |y Registro en la Biblioteca Digital |
| 961 | |a paper_10895639_v110_n40_p11575_Giribet |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||
| 963 | |a VARI | ||
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