?url_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rft.relation=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F34342%2F&rft.title=Computational+Studies+on+Organo-catalyzed+Selective+Acylation+of+Carbohydrates&rft.creator=Cintron+Rosado%2C+Gabriel+%2F+A&rft.description=To+explain+the+catalyst+dependent+site-selective+acylation+of+carbohydrates+substrates%2C+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%E2%80%93n+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.&rft.date=2018-09-26&rft.type=University+of+Pittsburgh+ETD&rft.type=PeerReviewed&rft.format=application%2Fpdf&rft.language=en&rft.identifier=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F34342%2F1%2FETD_Template-master-thesis-v5-Gabriel-Cintron_1.pdf&rft.identifier=++Cintron+Rosado%2C+Gabriel+%2F+A++(2018)+Computational+Studies+on+Organo-catalyzed+Selective+Acylation+of+Carbohydrates.++Master's+Thesis%2C+University+of+Pittsburgh.++++(Unpublished)++