Strong Bases Design: Key Techniques and Stability Issues

Autor:	Andrey V. Kulsha, Oleg A. Ivashkevich, Dmitry A. Lyakhov, Dominik Michels
Jazyk:	angličtina
Rok vydání:	2024
Předmět:	ab initio calculations basicity DLPNO-CCSD(T) stability superbases Biology (General) QH301-705.5 Chemistry QD1-999
Zdroj:	International Journal of Molecular Sciences, Vol 25, Iss 16, p 8716 (2024)
Druh dokumentu:	article
ISSN:	1422-0067 1661-6596
DOI:	10.3390/ijms25168716
Popis:	Theoretical design of molecular superbases has been attracting researchers for more than twenty years. General approaches were developed to make the bases potentially stronger, but less attention was paid to the stability of the predicted structures. Hence, only a small fraction of the theoretical research has led to positive experimental results. Possible stability issues of extremely strong bases are extensively studied in this work using quantum chemical calculations on a high level of theory. Several step-by-step design examples are discussed in detail, and general recommendations are given to avoid the most common stability problems. New potentially stable structures are theoretically studied to demonstrate the future prospects of molecular superbases design.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/b7a593a69b6a43448a734af7f0372e13 Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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