2020
DOI: 10.1002/jhet.3900
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Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza‐ and polyisoxazolidine‐steroids

Abstract: The ability to construct molecules with potential applications in biomedicine via efficient and selective molecular design and syntheses hinges on a thorough understanding of underlying reaction mechanisms. The biological importance of steroids and related heterocyclic compounds are well known but theoretical studies aimed at delineating reaction mechanisms to complement efforts of experimentalists are lacking. Herein, we report an extensive theoretical study on the regio‐, stereo‐, and enantio‐selectivity of … Show more

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Cited by 17 publications
(7 citation statements)
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“…46 Some recent studies on selected organic reactions have established the M06-2X in conjunction with the 6-311++G(d,p) level of theory as the best choice as it avoids higher energetic barriers associated with, for instance, B3LYP. 7,8,12,[47][48][49]…”
Section: Geometry Optimization and Transition-state Searchmentioning
confidence: 99%
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“…46 Some recent studies on selected organic reactions have established the M06-2X in conjunction with the 6-311++G(d,p) level of theory as the best choice as it avoids higher energetic barriers associated with, for instance, B3LYP. 7,8,12,[47][48][49]…”
Section: Geometry Optimization and Transition-state Searchmentioning
confidence: 99%
“…[1][2][3][4] These objectives may be achieved efficiently by evoking tandem reaction processes in which multiple reactions take place sequentially in one synthetic operation. [5][6][7][8][9][10][11][12] In tandem reactions, an initial reaction produces intermediate(s) that are further engaged via their strategically positioned functional groups with other molecules in the reaction mixture to obtain the target adduct. 9 In addition to their pragmatic value, tandem reactions offer a highly selective synthetic approach to multiple chemical transformations, all in one pot.…”
Section: Introductionmentioning
confidence: 99%
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“…(3 + 2) and Diels-Alder cycloaddition reactions are common cycloaddition reactions that provide efficient methods for constructing vital heterocyclic and carbocyclic compounds [1][2][3][4]. The synthetic applicability of (3 + 2) cycloaddition (32CA) reactions in modern-day chemistry is overwhelming [5,6]. The exact mechanistic peculiarity of a particular 32CA reaction depends critically on a delicate interplay of several factors, primarily the electronic and steric nature of the substituents on the reacting species [7,8].…”
Section: Introductionmentioning
confidence: 99%
“…Heterocyclic compounds present a wide range of medicinal scaffolds for the construction of antipyretic, anticancer, antitubercular, and anticonvulsant drugs 1–3 . The chemistry of heterocyclic compounds is one of the most complex yet fascinating branches of organic chemistry from the viewpoint of synthetic utility and theoretical interest 4 . The uniqueness of heterocyclic compounds stems from the diversity of their synthetic procedures and their physiological and industrial significance 1 …”
Section: Introductionmentioning
confidence: 99%