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- Title
DFT and local MP2 study of switching process in a pH controllable molecular “shuttle”.
- Authors
Fomine, Serguei; Guadarrama, Patricia; Zolotukhin, Mikhail
- Abstract
A pH controllable molecular “shuttle,” comprising of dibenzo<BIBR>24</BIBR>crown-8 (DB24C8) macroring bound to a “finger” molecule possessing two different recognition sites has been studied at the density functional theory (DFT) and Møller-Plesset second-order (MP2) levels of theory. The calculation confirmed experimental results that translational conformer with DB24C8 located around NH<STACK>+2</STACK> station has the lowest energy, while the conformer with DB24C8 located around NH station shows the highest energy. It has been found that Bpym2+ unit consists of two “substations” separated by an energy barrier of 3–17 kcal/mol depending on the state of the NH–NH<STACK>+2</STACK> station. The translational conformers are stabilized by NH...O, +NH...O, +NCH...OH-bonds, and π–π stacking with different contributions, depending on the conformer type. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem 2007
- Subjects
DENSITY functionals; HYDROGEN-ion concentration; BINDING energy; ROTAXANES; FUNCTIONAL analysis; NUCLEAR energy
- Publication
International Journal of Quantum Chemistry, 2007, Vol 107, Issue 3, p685
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21206