Citation
A. Fernandez-ramos et al., Proton tunneling in calix[4]arenes: a theoretical investigation, CHEM P LETT, 343(5-6), 2001, pp. 627-632
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614
→ ACNP
Volume
343
Issue
5-6
Year of publication
2001
Pages
627 - 632
Database
ISI
SICI code
0009-2614(20010810)343:5-6<627:PTICAT>2.0.ZU;2-W
Abstract
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 a
pproach. The calculated zero-point proton tunneling splitting is compared w
ith data reported for low-temperature NMR relaxometry experiments. (C) 2001
Elsevier Science B.V. All rights reserved.