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The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I)
(American Institute of Physics, 2000-03)
We have calculated the vicinal indirect nuclear spin-spin coupling constants 3J1H1H3J1H1H in the series of molecules H3C–CH2XH3C–CH2X with X=H, F, Cl, Br, and I at the self-consistent field level and using the second order ...
1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
(Wiley-blackwellHobokenEUA, 2011)
Erratum: Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2010-12)
The numerical values given for the reduced coupling constants, KX–H (in 1018 J 1 T2 ), and for the changes in the reduced coupling constants, DKX–H (in 1018 J 1 T2 ), in Tables 2 to 7 and Figures 1 to 4 have to be multiplied ...
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
(Taylor & Francis Ltd, 2017-12)
A theoretical study of FCCF:(H2O)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds ...
Análise de dados de RMN, deslocamentos químicos e constantes de acoplamento do sistema de hidrogênios ABX em 3,5-diaril-4,5-diidro-1H-pirazóis
(Universidade Federal de Santa MariaBRQuímicaUFSMPrograma de Pós-Graduação em Química, 2012-09-10)
This dissertation first describes the collection of literature data among the years 2005 to 2011 for the subsequent data analysis of 1H NMR chemical shifts and coupling constants and 2JHH 3JHH with emphasis on the synthesis ...
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
(American Institute Of Physics, 2010-08)
The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by ...
1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
(John Wiley & Sons Ltd, 2011-11)
The present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the 1hJFH spin-spin coupling transmission either for 4-bromo-2-fluorophenol or 2-fluorophenol. In fact, according ...
Limiting values of the one-bond C[sbnd]H spin-spin coupling constants of the imidazole ring of histidine at high-pH
(Elsevier Science, 2017-04)
Assessment of the relative amounts of the forms of the imidazole ring of Histidine (His), namely the protonated (H+) and the tautomeric Nε2-H and Nδ1-H forms, respectively, is a challenging task in NMR spectroscopy. Indeed, ...
Conformation of 4-thio-L-lyxono-1,4-lactone in solution and in the crystalline state
(Elsevier Ltd, 1996)
The conformation in 2H2O of 4-thio-L-lyxono-1,4-lactone (1) was studied by nuclear magnetic resonance spectroscopy, by means of homonuclear (J(1(H),1(H))) and heteronuclear (J(1(H),13(C))) coupling constants. The couplings ...