DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)
Marziyeh Mohammadi, Fahimeh Alirezapour, Azadeh Khanmohammadi
Topics & Concepts
Intramolecular forceHydrogen bondMesalazineChemistryDensity functional theoryNatural bond orbitalDivalentMoleculeAtoms in moleculesTransition metalCrystallographyInorganic chemistryMetalComputational chemistryStereochemistryOrganic chemistryPathologyDiseaseCatalysisMedicineUlcerative colitisCrystallography and molecular interactionsCrystal structures of chemical compoundsNonlinear Optical Materials Research