CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant...
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2005
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| LEADER | 09157caa a22012617a 4500 | ||
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| 001 | PAPER-3768 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203314.0 | ||
| 008 | 190411s2005 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-30344484543 | |
| 024 | 7 | |2 cas |a deuterium, 7782-39-0; hydrogen, 12385-13-6, 1333-74-0; Deuterium, 7782-39-0; Hydrogen, 1333-74-0 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a JPCAF | ||
| 100 | 1 | |a Giribet, C.G. | |
| 245 | 1 | 0 | |a CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds |
| 260 | |c 2005 | ||
| 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 electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant molecular orbitals localized in the D-H⋯A moiety, regardless of the donor and acceptor nuclei. The problem of the larger absolute value of 2hJ(A,D) compared to 1hJ(A,H) is also addressed. © 2005 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 COMPLEXATION |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS |
| 690 | 1 | 0 | |a MOLECULAR STRUCTURE |
| 690 | 1 | 0 | |a CLOPPA-IPPP APPROACH |
| 690 | 1 | 0 | |a MOLECULAR ORBITALS |
| 690 | 1 | 0 | |a SPIN-SPIN COUPLING CONSTANTS |
| 690 | 1 | 0 | |a HYDROGEN BONDS |
| 690 | 1 | 0 | |a DEUTERIUM |
| 690 | 1 | 0 | |a HYDROGEN |
| 690 | 1 | 0 | |a ALGORITHM |
| 690 | 1 | 0 | |a ARTICLE |
| 690 | 1 | 0 | |a CHEMICAL MODEL |
| 690 | 1 | 0 | |a CHEMISTRY |
| 690 | 1 | 0 | |a ELECTRON |
| 690 | 1 | 0 | |a HYDROGEN BOND |
| 690 | 1 | 0 | |a NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY |
| 690 | 1 | 0 | |a ALGORITHMS |
| 690 | 1 | 0 | |a DEUTERIUM |
| 690 | 1 | 0 | |a ELECTRONS |
| 690 | 1 | 0 | |a HYDROGEN |
| 690 | 1 | 0 | |a HYDROGEN BONDING |
| 690 | 1 | 0 | |a MAGNETIC RESONANCE SPECTROSCOPY |
| 690 | 1 | 0 | |a MODELS, CHEMICAL |
| 700 | 1 | |a Ruiz De Azúa, M.C. | |
| 773 | 0 | |d 2005 |g v. 109 |h pp. 11980-11988 |k n. 51 |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/jp053492g |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_Giribet |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v109_n51_p11980_Giribet |y Registro en la Biblioteca Digital |
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