RT Journal Article
T1 Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine
A1 Suardíaz Delrío, Reynier
A1 Pérez, Carlos
A1 García de la Vega, José
A1 San Fabián, Jesús
A1 Contreras, Rubén
AB Karplus coefficients for χ1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C1 coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals σ(C–C) and σ(C–H) of the coupling pathway with the vicinal coupling constants is obtained.
PB Elsevier
SN 0009-2614
YR 2007
FD 2007
LK https://hdl.handle.net/20.500.14352/92306
UL https://hdl.handle.net/20.500.14352/92306
LA eng
NO Suardíaz, Reynier, et al. «Theoretical Karplus Relationships for Vicinal Coupling Constants around Χ1 in Valine». Chemical Physics Letters, vol. 442, n.o 1-3, julio de 2007, pp. 119-23. https://doi.org/10.1016/j.cplett.2007.05.049.
NO Ministerio de Ciencia y Universidades (España)
DS Docta Complutense
RD 20 dic 2025