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Stereochemical dependence of NMR geminal spin-spin coupling constants
(Wiley-blackwellHobokenEUA, 2009)
Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
(John Wiley & Sons Inc, 2014-04)
This work studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining ...
Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
(Wiley, 2008-09)
Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF ...
Efeito das interações hiperconjugativas na constante de acoplamento ¹J CH da hexametilenotetramina e do adamantano: estudo teórico e experimentalEffects of hyperconjugative interactions on ¹J CH coupling constant for hexamethyl-enetetramine and adamantane: theoretical and experimental study
(Sociedade Brasileira de Química, 2007)
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)
Principal component analysis of long-range 'W' coupling constants of some cyclic compounds
(Elsevier Science BvAmsterdamHolanda, 2001)
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 ...
THE STRONG-COUPLING CONSTANT - ITS THEORETICAL DERIVATION FROM A GEOMETRIC APPROACH TO HADRON STRUCTURE
(Plenum Publ CorpNew York, 1994)
Effects of hyperconjugative interactions on (1)J(CH) coupling constant for hexamethylenetetramine and adamantane: Theoretical and experimental study
(Soc Brasileira QuimicaSao PauloBrasil, 2007)