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Computational Studies on Organo-catalyzed Selective Acylation of Carbohydrates

Cintron Rosado, Gabriel / A (2018) Computational Studies on Organo-catalyzed Selective Acylation of Carbohydrates. Master's Thesis, University of Pittsburgh. (Unpublished)

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To explain the catalyst dependent site-selective acylation of carbohydrates substrates, we utilized density functional theory (DFT) calculations to model the corresponding transition states. In doing so it was discovered that the selectivity of the reactions depends on presence or absence of a cation–n interaction between the cation in the acylated catalyst and an appropriate oxygen lone pair in the substrate. Overall these studies allowed for the construction of a predictive model for site-selectivity which is validated by various substrates.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Cintron Rosado, Gabriel / Agac50@pitt.edugac50
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairLiu,
Committee MemberMeyer,
Committee MemberKoide,
Date: 26 September 2018
Date Type: Publication
Defense Date: 16 November 2017
Approval Date: 26 September 2018
Submission Date: 9 April 2018
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 53
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Degree: MS - Master of Science
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: Site Selective Catalytic transition state model computational model density functional theory dft carbohydrate sugar BTM
Date Deposited: 26 Sep 2018 18:30
Last Modified: 26 Sep 2018 18:30

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  • Computational Studies on Organo-catalyzed Selective Acylation of Carbohydrates. (deposited 26 Sep 2018 18:30) [Currently Displayed]


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