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ONIOM study of one‐carbon unit transfer from imidazolidine to dUMP analogue
Author(s) -
Qi C. S.,
Feng D. C.,
Cai Z. T.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20174
Subject(s) - oniom , imidazolidine , proton , chemistry , nucleophile , unit (ring theory) , transfer (computing) , transferability , computation , quantum , computational chemistry , focus (optics) , path (computing) , carbon fibers , molecule , stereochemistry , organic chemistry , physics , catalysis , quantum mechanics , computer science , parallel computing , mathematics , algorithm , mathematics education , logit , machine learning , composite number , optics , programming language
The ONIOM quantum mechanics method is used in this article to study one‐carbon unit transfer from an imidazolidine to 6‐aminouracil derivates. The computation results show that this reaction can be completed via three paths, owing to the three different proton transfer modes. Each path experiences three processes of nucleophile attacking, proton transferring, and bond rupturing. The focus of discussion falls on the proton transfer process. By analyzing the calculation results, we find that the direct proton transfer is the preferable pathway. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004