English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

The molecular complex between 3,5-dinitrobenzoic acid and nicotinic acid (35DBNA) has been studied by\udvariable temperature single crystal X-ray and neutron diffraction (30 to 300 K) and ab initio molecular\uddynamics, in order to investigate the dynamics and any proton migration in this system, which exhibits\udstructural similarities with the well-known proton migration material 3,5-dicarboxylic acid. The refined\udstructures clearly indicate a significant degree of proton transfer in the short NHO hydrogen bond,\udcontrary to the previous description of 35DBNA as an organic adduct without proton transfer. This\udbehaviour is consistent with the difference between the pKa values of 3,5-dinitrobenzoic acid and the ring\udnitrogen atom in nicotinic acid. Complementary ab initio MD simulations at 400 K show the key proton\udhopping across the NHO short hydrogen bond, spending short periods along the trajectory (8% of the\udsimulation time) bonded to the O atom. Similar simulations performed on 3,5-dicarboxylic acid and 3,4-\uddicarboxylic acid show that the MD calculations correlate well with the experimental observations (or\udabsence) of proton migration, and therefore suggest that they could be used as a predictive tool for\udinvestigating this phenomenon in short strong hydrogen bonds

Structure and dynamics studies of the short strong hydrogen bond in the 3,5-dinitrobenzoic acid–nicotinic acid molecular complex