TY - JOUR
T1 - Proton tunneling in calix[4]arenes
T2 - A theoretical investigation
AU - Fernández-Ramos, Antonio
AU - Smedarchina, Zorka
AU - Pichierri, Fabio
PY - 2001/8/10
Y1 - 2001/8/10
N2 - The structure, energetics and vibrational force field of calix[4]arene (CA) are calculated for the chiral equilibrium configuration and the symmetric transition state for coherent quadruple proton transfer. The corresponding proton and deuteron tunneling splittings are evaluated with the instanton approach. The calculated zero-point proton tunneling splitting is compared with data reported for low-temperature NMR relaxometry experiments.
AB - The structure, energetics and vibrational force field of calix[4]arene (CA) are calculated for the chiral equilibrium configuration and the symmetric transition state for coherent quadruple proton transfer. The corresponding proton and deuteron tunneling splittings are evaluated with the instanton approach. The calculated zero-point proton tunneling splitting is compared with data reported for low-temperature NMR relaxometry experiments.
UR - http://www.scopus.com/inward/record.url?scp=17544385612&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=17544385612&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)00741-2
DO - 10.1016/S0009-2614(01)00741-2
M3 - Article
AN - SCOPUS:17544385612
SN - 0009-2614
VL - 343
SP - 627
EP - 632
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -