Computational study of the thermodynamic stabilities of hydrogen-bonded complexes in solution View Full Text


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Article Info

DATE

2014-11

AUTHORS

Daqing Gao, Darius Lang, Taylour Robinson

ABSTRACT

Understanding of the multiple H-bonding arrays of heterocyclic compounds is essential to design effective building blocks of supramolecular polymers. We have carried out a comprehensive computational study on the thermodynamic stabilities of thirty-six H-bonded complexes with all possible H-bonding arrays in the gas phase and chloroform solvent by using M06-2X, SMD calculations and cc-pVDZ basis set. The multiple H-bonding arrays include donor acceptor–acceptor donor (DA–AD), DD–AA for the doubly H-bonded pairs, and DAD–ADA, DDA–AAD and DDD–AAA for the triply H-bonded pairs. The computational results have provided insights into the geometrical, energetic and solvation effects on the stabilities of these H-bonded complexes. The calculated free energies of association for the DD–AA (8–9) and the DDD–AAA (33–35, 36–35) H-bonded complexes are found to be inconsistent with the experimental measurements and observations that these complexes are the most strongly doubly and triply H-bonded pairs in solution, respectively, while the calculated binding free energies for all other H-bonding arrays are in good agreement with experimental values. The computational protocol can be used by practical chemists and undergraduate researchers as an efficient and state-of-the-art tool to study H-bonding interactions in supramolecular chemistry. More... »

PAGES

1577

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00214-014-1577-3

DOI

http://dx.doi.org/10.1007/s00214-014-1577-3

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1007051514


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RDF/XML is a standard XML format for linked data.

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