Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

摘要: We analyzed non-additive effects in resonance assisted hydrogen bonds (RAHBs) different β-enolones, which are archetypal compounds of these types interactions. For this purpose, we used (i) potential energy curves to compute the formation energy, ΔERAHBform, RAHBs interest circumstances along with (ii) tools offered by quantum chemical topology, namely, Quantum Theory Atoms In Molecules (QTAIM) and Interacting (IQA) electronic partition. established effect that a given H-bond exerts over ΔERAHBform associated another RAHB, determining way cooperativity or anticooperativity The mesomeric structures QTAIM delocalisation indices consistent determined cooperative anticooperative character two RAHBs. HB studied herein directly reflected IQA interaction EO⋯Hint, but they modulated surrounding hydrocarbon chain. decomposition ΔEcoop, measure between pair interacting RAHBs, indicates cooperative/anticooperative greater/smaller strengthening pseudo-bicyclic structure electron localisations its corresponding changes intra intermolecular exchange–correlation contributions ΔERAHBform. Overall, expect investigation will provide valuable insights into interplay among bonded atoms π system contributing understanding general features H-bonds.