TY - JOUR
T1 - Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine
AU - Suardíaz, Reynier
AU - Pérez, Carlos
AU - García de la Vega, José M.
AU - Fabián, Jesús San
AU - Contreras, Rubén H.
PY - 2007/7/6
Y1 - 2007/7/6
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=34250681827&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2007.05.049
DO - 10.1016/j.cplett.2007.05.049
M3 - Article
AN - SCOPUS:34250681827
SN - 0009-2614
VL - 442
SP - 119
EP - 123
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -