Year-end Sale % OFF 
Abstract
The purpose of this paper is to study the model [4 + 4] photocycloaddition of butadiene + butadiene by using direct dynamics calculationswith no geometric constraintsto describe motion along excited-state reaction paths and subsequent decay to the ground state. We use the molecular mechanics−valence bond (MMVB) potential, which is calibrated against previous CASSCF calculations for this system (Bearpark, M. J.; Deumal, M.; Robb, M. A.; Vreven, T.; Yamamoto, N.; Olivucci, M.; Bernardi, F. J. Am. Chem. Soc. 1997, 119, 709−718). Our dynamics calculations show that efficient nonradiative decay of butadiene + butadiene in the presence of two different S1/S0 conical intersections can account for the formation of many products. The major product predicted by MMVB is consistent with the limited experimental data available.
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.
