Experimental Diels–Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition‐State Distortion Energies | Zendy

Paton Robert S. | Zendy; Kim Seonah | Zendy; Ross Audrey G. | Zendy; Danishefsky Samuel J. | Zendy; Houk K. N. | Zendy

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Experimental Diels–Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition‐State Distortion Energies

Author(s) -

Paton Robert S.,

Kim Seonah,

Ross Audrey G.,

Danishefsky Samuel J.,

Houk K. N.

Publication year - 2011

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.201103998

Subject(s) - distortion (music) , diene , quantum chemical , constant (computer programming) , computational chemistry , state (computer science) , diels–alder reaction , content (measure theory) , chemistry , physics , organic chemistry , mathematics , computer science , molecule , catalysis , optoelectronics , algorithm , amplifier , mathematical analysis , natural rubber , cmos , programming language

Quantum chemical calculations are used to investigate the experimentally measured reactivities of cyclic dienes and cycloalkenones in the Diels–Alder reaction. The interaction energies (red) are nearly constant; differences arise in changes in distortion energies of both dienophile (blue) and diene (green; see picture, E a =activation energy; values in kcal mol −1 ).

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