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Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach Read chapter Read first chapter

2014 | OriginalPaper | Chapter

Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors

Authors : Vanessa Labet, Christophe Morell, Vincent Tognetti, Olga A. Syzgantseva, Laurent Joubert, Nelly Jorge, André Grand, Jean Cadet

Published in: Structure, Bonding and Reactivity of Heterocyclic Compounds

Publisher: Springer Berlin Heidelberg

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Abstract

In this chapter, the use of conceptual DFT descriptors for understanding the occurrence and likely mechanisms of formation of DNA lesions is reviewed. After a synthetic presentation of the principal DFT-based descriptors, the global reactivity and selectivity of DNA bases are investigated from global and local descriptors. Then, the formation of several DNA lesions is studied including cytosine compound deamination, intra-strand DNA cross-links, and pyrimidine dimer photoproducts. It appears from the use of the global and local DFT-based descriptors that most of the experimental facts can be theoretically rationalized.

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previous chapter Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach
next chapter Characterising Heterocyclic Rings Through Quantum Chemical Topology
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Metadata
Title
Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors
Authors
Vanessa Labet
Christophe Morell
Vincent Tognetti
Olga A. Syzgantseva
Laurent Joubert
Nelly Jorge
André Grand
Jean Cadet
Copyright Year
2014
Publisher
Springer Berlin Heidelberg
Book
Structure, Bonding and Reactivity of Heterocyclic Compounds

Print ISBN: 978-3-642-45148-5

Electronic ISBN: 978-3-642-45149-2

Copyright Year: 2014

DOI
https://doi.org/10.1007/978-3-642-45149-2_2

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