No abstract

Hydrogen bonding network present in monomer and dimer + 2OXA models of cocrystal.

This is an Accepted Manuscript, which has been through the Royal Society of Chemistry peer review process and has been accepted for publication.Accepted Manuscripts are published online shortly after acceptance, before technical editing, formatting and proof reading. Using this free service, authors can make their results available to the community, in citable form, before we publish the edited article. We will replace this Accepted Manuscript with the edited and formatted Advance Article as soon as it is available.You can find more information about Accepted Manuscripts in the author guidelines. The investigations of structural reactivity, molecular interactions and vibrational characterization of pharmaceutical drug are helpful to understand their behaviour. The aim of this study is to determine the molecular, electronic and chemical properties of an antibiotic drug, nitrofurantoin (NF), after cocrystallisation with 3-aminorbenzoic acid (3ABA) and to understand as to how those changes lead to variation of properties in the cocrystal, NF-3ABA. NF-3ABA formation is explained by the stabilization via hydrogen-bond network between NF and 3ABA molecules. To validate the results obtained by QTAIM theory and to study the long-range forces, such as van der Waals interactions, steric effects in NF-3ABA, the reduced density gradient (RDG) and the isosurface have been plotted using Multiwfn software. QTAIM and isosurface analysis suggested that the hydrogen bonding interactions present in the NF-3ABA are moderate in nature. The calculated HOMO-LUMO energy gap shows that the NF-3ABA is more active than NF and 3ABA. Chemical reactivity descriptors are calculated to understand the various aspects of pharmacological sciences. Chemical reactivity parameters show that the NF-3ABA is more softer and chemically more reactive than NF. The results suggest that cocrystals can be a feasible alternative for positively changing the targetted physicochemical properties of an active pharmaceutical ingredient (API).

Nitrofurantoin (NTF) as an API and l-proline (LP) as a co-former being used as components to form a model of cocrystal NTF-LP to predict its crystal structure.