Abstract
AbstractThe hybrid ONIOM(PBE1PBE/6‐31(d,p):MNDO) method of calculation was used to study the C4H7+ system on zeolite Y. The calculations involved the ionic bicyclobutonium and cyclopropylcarbinyl cations and the alkoxides (allylcarbinyl, cyclobutyl, and cyclopropylcarbinyl), which are covalently bonded to the zeolite framework. The structures of the carbocations are similar to the computed structures in the gas phase; the main differences in geometry are associated with the interaction of the cations with the zeolite framework. The results indicated that the bicyclobutonium cation is more stable than the cyclopropylcarbinyl cation due to stronger hydrogen bond interactions with the oxygen atoms of the zeolite structure. On the other hand, the alkoxides are lower in energy than the ionic carbocation, but the energy gap significantly decreases upon treating the system at ONIOM(MP2(FULL)/6‐31(d,p):PBE1PBE/6‐31(d,p)) level, indicating that long‐range effects are important in the stabilization of ionic species within the zeolite cage.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
