Theoretical chemist Célia Fonseca Guerra on cover of Chemistry

Theoretical chemists Célia Fonseca Guerra and Stephanie van der Lubbe have been awarded a front cover and a cover profile for their study on hydrogen bonds in the high-profile multidisciplinary journal Chemistry.

06/21/2017 | 1:18 PM

Cover_chemistry_Fonseca_GuerraTheir new work highlights the importance state-of-art bonding analysis methods for understanding and predicting accurate bonding mechanisms in chemistry. The article was qualified by the editor as ‘Hot Paper’.

Falsified text-book knowledge
Fonseca Guerra and Van der Lubbe have falsified text-book knowledge through their sophisticated quantum chemical bonding analyses of the hydrogen bonds in mismatched DNA base pairs. The guanine-guanine mismatched base pair has shorter hydrogen bonds and is more strongly bound than the cytosine-cytosine pair.

Following text book reasoning, this should have been attributed to the difference in atomic charges between the front atoms involved in the hydrogen bonds. However, their quantum chemical analysis reveals that the relative hydrogen-bond strengths and lengths are determined by the Pauli repulsive interaction between occupied orbitals of the two opposing bases, that is, a quantum mechanical phenomenon, and not by classical electrostatic interaction.

Understanding bonding mechanisms
This work highlights the importance state-of-art bonding analysis methods for understanding and predicting accurate bonding mechanisms in chemistry.

This is the fourth time, within the running year, that Fonseca Guerra’s group scores covers on high-profile chemistry journals. Her research on guanine ribbons and quartets on gold surfaces features on the cover of Chemistry – A European Journal, her research on artificial quadruplexes features on the cover of Org. Biomol. Chem. and her work on the relationship between NMR and hydrogen bond strength on the cover of Phys. Chem. Chem. Phys.

Click here to read the cover profile.