Abstract
We investigated the reactivity of different substituted nitrylimine-type three atom components (TACs) in [3+2] cycloaddition (32CAs) reactions with electrophilically activated nitroethenes within molecular electron density theory (MEDT). In parallel research, the molecular mechanism of the considered transformation was examined through analysis of all possible reaction channels and full optimization of all critical structures. In particular, the existence of zwitterionic intermediates on reaction paths was verified. On the basis of the bonding evolution theory (BET), the mechanism of the 32CA reaction between C,N-diphenylnitrylimine and (E)-2-phenyl-1-cyano-1-nitroethene should be treated as a one-step two-stage mechanism.
Highlights
This work workisisa continuation a continuation of our comprehensive, experimental, and theoreticalThis of our comprehensive, experimental, and theoretical study study regarding the synthesis and reactivity of (E)-2-aryl-1-cyano-1-nitroethenes (ACN).regarding the synthesis and reactivity of (E)-2-aryl-1-cyano-1-nitroethenes SomeSome examples of this of conjugated nitroalkenes have been since examples of this group of group conjugated nitroalkenes have been known since known the second halfthe of second of the20thIncentury [1,2]. similar-typeIn recent years, similar-type have been the20thhalf century [1,2].recent years, compounds havecompounds been synthetized [3,4].synthetized [3,4].knowledge of their chemical properties is still limited
According to competitive reaction channels, 1,3,5-triaryl-4cyano-4-nitro-∆2 -pyrazolines 3 and/or 1,3,4-triaryl-5-cyano-5-nitro-∆2 -pyrazolines 4 can be formed in the consequence of interactions between addends
Firstly,62 we decide to lead an exploration of the nature of these interactions
Summary
This work workisisa continuation a continuation of our comprehensive, experimental, and theoreticalThis of our comprehensive, experimental, and theoretical study study regarding the synthesis and reactivity of (E)-2-aryl-1-cyano-1-nitroethenes (ACN).regarding the synthesis and reactivity of (E)-2-aryl-1-cyano-1-nitroethenes SomeSome examples of this of conjugated nitroalkenes have been since examples of this group of group conjugated nitroalkenes have been known since known the second halfthe of second of the20thIncentury [1,2]. similar-typeIn recent years, similar-type have been the20thhalf century [1,2].recent years, compounds havecompounds been synthetized [3,4].synthetized [3,4].knowledge of their chemical properties is still limited. This work workisisa continuation a continuation of our comprehensive, experimental, and theoretical. This of our comprehensive, experimental, and theoretical study study regarding the synthesis and reactivity of (E)-2-aryl-1-cyano-1-nitroethenes (ACN). Regarding the synthesis and reactivity of (E)-2-aryl-1-cyano-1-nitroethenes Some. Some examples of this of conjugated nitroalkenes have been since examples of this group of group conjugated nitroalkenes have been known since known the second halfthe of second of the. Recent years, compounds havecompounds been synthetized [3,4]. Knowledge of their chemical properties is still limited
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