RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants
Vicinal J(SnCCSn) and J(SnCCC) spin-spin coupling constants are calculated within the RPA MNDO method for different dihedral angles, θ, determined by the intervening bonds, in model compounds. For both types of couplings, calculated values closely follow Karplus-like dependences. Results are discuss...
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todo:paper_01661280_v330_n1-3_p211_Peruchenaa2023-10-03T15:03:21Z RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants Peruchenaa, N.M. Sosa, L. Aucar, G.A. Contreras, R.H. Vicinal J(SnCCSn) and J(SnCCC) spin-spin coupling constants are calculated within the RPA MNDO method for different dihedral angles, θ, determined by the intervening bonds, in model compounds. For both types of couplings, calculated values closely follow Karplus-like dependences. Results are discussed in terms of experimental values, and the effects of substituents attached to the coupled atoms are briefly analyzed for the θ = 0 ° and θ = 180 ° conformations. These last values were also calculated using the RPA AM1 method. Results indicate that the RPA MNDO and RPA AM1 approaches show interesting potential for studying the structural dependences of 3J(SnSn) and 3J(SnC) couplings in tin-containing compounds. © 1995 Elsevier Science B.V. All rights reserved. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v330_n1-3_p211_Peruchenaa |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
Vicinal J(SnCCSn) and J(SnCCC) spin-spin coupling constants are calculated within the RPA MNDO method for different dihedral angles, θ, determined by the intervening bonds, in model compounds. For both types of couplings, calculated values closely follow Karplus-like dependences. Results are discussed in terms of experimental values, and the effects of substituents attached to the coupled atoms are briefly analyzed for the θ = 0 ° and θ = 180 ° conformations. These last values were also calculated using the RPA AM1 method. Results indicate that the RPA MNDO and RPA AM1 approaches show interesting potential for studying the structural dependences of 3J(SnSn) and 3J(SnC) couplings in tin-containing compounds. © 1995 Elsevier Science B.V. All rights reserved. |
| format |
JOUR |
| author |
Peruchenaa, N.M. Sosa, L. Aucar, G.A. Contreras, R.H. |
| spellingShingle |
Peruchenaa, N.M. Sosa, L. Aucar, G.A. Contreras, R.H. RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants |
| author_facet |
Peruchenaa, N.M. Sosa, L. Aucar, G.A. Contreras, R.H. |
| author_sort |
Peruchenaa, N.M. |
| title |
RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants |
| title_short |
RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants |
| title_full |
RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants |
| title_fullStr |
RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants |
| title_full_unstemmed |
RPA MNDO analysis of the dihedral angle dependence of vicinal J(SnSn) and J(SnC) NMR coupling constants |
| title_sort |
rpa mndo analysis of the dihedral angle dependence of vicinal j(snsn) and j(snc) nmr coupling constants |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v330_n1-3_p211_Peruchenaa |
| work_keys_str_mv |
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1807314474740219904 |