Abstract
Ring opening metathesis reaction of 3,3-dimethyl cyclopropene with catalyst Mo(NH)(CH2)(OCH3)2 alkylidene has been studied computationally using DFT method. The complete catalytic cycle proceeds in two steps i.e. cycloaddition and ring opening. Each step involved a distorted trigonal bipyramidal transition structure. Cyclopropene may be either syn or anti to the NH group of the alkylidene but syn orientation is more favorable for product formation. With the molybdenum model catalyst, the energy barriers of the syn cycloaddition and syn ring opening reactions are 7.6 and 5.97kcal/mol respectively. The ring opening step has lower energy barrier than the cycloaddition reaction. Thermodynamically the syn ring opening product is significantly more stable than the anti product by 2.04kcal/mol.
Sign-in/Register to access full text options 
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.
