Intermolecular hydrogen bonds between 1,4-benzoquinones and HF molecule: Synergetic effects, reduction potentials and electron affinities

摘要

Graphical abstractDisplay OmittedHighlights?The intermolecular H-bonds decrease the reduction potentials of the 1,4-benzoquinones and its derivatives.?The intermolecular H-bonds increase the electron affinities of the 1,4-benzoquinones and its derivatives.?Positive synergetic energies are observed for the intramolecular hydrogen bonds.AbstractSome biological activities of quinones can be attributed to the H-bonding ability of acceptor oxygen atoms. According to the results obtained from the quantum mechanical calculations performed on a wide variety of complexes between the 1,4-benzoquinone (BQ) derivatives and HF molecules, the interplay between H-bonds and individual H-bond interaction energies (E