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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_Giribet |
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todo:paper_10895639_v109_n51_p11980_Giribet2023-10-03T16:04:33Z 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 Giribet, C.G. Ruiz De Azúa, M.C. Complexation Molecular dynamics Molecular structure CLOPPA-IPPP approach Molecular orbitals Spin-spin coupling constants Hydrogen bonds deuterium hydrogen algorithm article chemical model chemistry electron hydrogen bond nuclear magnetic resonance spectroscopy Algorithms Deuterium Electrons Hydrogen Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Chemical 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. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_Giribet |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Complexation Molecular dynamics Molecular structure CLOPPA-IPPP approach Molecular orbitals Spin-spin coupling constants Hydrogen bonds deuterium hydrogen algorithm article chemical model chemistry electron hydrogen bond nuclear magnetic resonance spectroscopy Algorithms Deuterium Electrons Hydrogen Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Chemical |
| spellingShingle |
Complexation Molecular dynamics Molecular structure CLOPPA-IPPP approach Molecular orbitals Spin-spin coupling constants Hydrogen bonds deuterium hydrogen algorithm article chemical model chemistry electron hydrogen bond nuclear magnetic resonance spectroscopy Algorithms Deuterium Electrons Hydrogen Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Chemical Giribet, C.G. Ruiz De Azúa, M.C. 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 |
| topic_facet |
Complexation Molecular dynamics Molecular structure CLOPPA-IPPP approach Molecular orbitals Spin-spin coupling constants Hydrogen bonds deuterium hydrogen algorithm article chemical model chemistry electron hydrogen bond nuclear magnetic resonance spectroscopy Algorithms Deuterium Electrons Hydrogen Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Chemical |
| description |
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. |
| format |
JOUR |
| author |
Giribet, C.G. Ruiz De Azúa, M.C. |
| author_facet |
Giribet, C.G. Ruiz De Azúa, M.C. |
| author_sort |
Giribet, C.G. |
| title |
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 |
| title_short |
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 |
| title_full |
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 |
| title_fullStr |
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 |
| title_full_unstemmed |
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 |
| title_sort |
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 |
| url |
http://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_Giribet |
| work_keys_str_mv |
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1782026510257881088 |