The physico-chemical properties of chiral propeller-shaped PAHs (propellerenes) are strongly dependent on their conformational behavior. A sound, physical model {to understand|to know} why propellerenes exhibit a conformation preference for either a C2 or D3 conformation that moves beyond a phenomenological explanation is {needed|required|necessary}. {We have|We’ve|We’ve got} {therefore|consequently|as a result|for that reason|thus|hence} performed a computational study to rationalize the conformational preference of propellerenes. {Using|Utilizing|Making use of|Employing|Working with|Applying} an activation strain {analysis|evaluation} {approach|method|strategy}, we {find that|discover that} the conformational preference of propellerenes is {ultimately|in the end|eventually} determined by the flexibility {of the|from the|in the|on the|with the|of your} wings. When wings are {relatively|fairly|comparatively|reasonably|somewhat} {flexible|versatile}, as {is the|will be the|may be the|would be the|could be the|is definitely the} case for ortho-substituted propellerenes, a favorable contraction {of the|from the|in the|on the|with the|of your} radial bonds connecting the core {and the|and also the|as well as the|along with the|plus the} propellerene wings is {possible|feasible|achievable|attainable|doable|probable}, {and the|and also the|as well as the|along with the|plus the} {more|much more|a lot more|far more|additional|extra} distorted C2 conformation {will be|will probably be|will likely be|is going to be|might be|are going to be} preferred. The {more|much more|a lot more|far more|additional|extra} rigid wings of benzenoid propellerenes, {on the other hand|however|alternatively}, {cannot|can’t|can not} deform sufficiently, {and will|and can} {therefore|consequently|as a result|for that reason|thus|hence} {always|usually|often|constantly|generally|normally} adopt a D3 conformation. Our {approach|method|strategy} represents a {unique|distinctive|special|exclusive|exceptional|one of a kind} {method|technique|approach|strategy|system|process} to pinpoint the conformational preferences of propellerenes, and, in principle, any sterically congested molecule. 138517-61-0 web BuyOxetane-2-carboxylic acid PMID:28739548
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