Affiliation:
1. School of Chemistry Trinity College Dublin The University of Dublin 154–160 Pearse Street D02 R590 Dublin Ireland
2. Department of Chemistry The University of Manchester Oxford Road M13 9PL Manchester UK
Abstract
AbstractThis computational work studies the different hydrogen bond (HB) binding modes that can be established between neighbouring HB donors and acceptors in structures with relevance in catalysis and biology. To analyse the electronic effect on the σ‐hole, unsubstituted HB donors and ones with two different substituents, an electron withdrawing (EWG), and an electron donating (EDG) group, were studied. Upon complexation, three different binding modes were observed:bifurcated,parallel, andzigzag. It was found that, as a general trend, HBs within aparallelpattern are the strongest followed by those withinbifurcatedandzigzagbinding modes, leading to a “competition” between the last two. Similar patterns and trends have been found in experimental structures found in a search within the CSD. In conclusion, even though the HB acceptors “rule” the pattern and strength of the HB interactions within the dimers, when there is an option for different binding modes within a particular dimer, the HB donors “choose” the type of binding established.
Funder
Science Foundation Ireland
Subject
General Chemistry,Catalysis,Organic Chemistry
Cited by
1 articles.
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