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Neutral alkaline-metal and alkaline-earth-metal derivatives of imidazole and benzimidazole

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dc.contributor.authorBlanco, F.
dc.contributor.authorLloyd, D.G.
dc.contributor.authorAlkorta, I.
dc.contributor.authorElguero, J.
dc.date.issued2014
dc.descriptionData source: suporting information, https://doi.org/10.1021/jp502443h
dc.description.abstractA theoretical study of the minima and connecting transition states of the neutral complexes formed by alkaline-metal and alkaline-earth-metal derivatives of imidazolate and benzimidazolate anions has been carried out using B3LYP/6-31+G(d,p), B3LYP/6-311+G(3df,2p), and G3B3 methods. Two and three nondegenerated minima and two and four TS structures have been identified for imidazole and benzimidazole derivatives, respectively. The most stable minima of the alkaline-metal derivatives of both systems correspond to the metal interacting with the imidazole ring, whereas in the alkaline-earth-metal derivatives, the preferred minima depend on the substituent. A remarkable feature of some minima is the fact that some of the metal−aromatic interactions follow the classical π−cation pattern, even though the global structure corresponds to a neutral salt, constituting a class of noncovalent interaction of great interest in the chemistry of aromatic and heterocyclic complexes. A CSD search has confirmed that the two bonding modes, N−σ and π, are present in the solid phase. The π mode has been analyzed by comparison with other azoles.
dc.identifier.citationJournal of Physical Chemistry A, 2014; 118(23):4195-4204
dc.identifier.doi10.1021/jp502443h
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.urihttps://hdl.handle.net/1959.8/157760
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.fundingComunidad Autonoma de Madrid (Project MADRISOLAR2) S2009/PPQ-1533
dc.relation.fundingMarie-Curie grant, People FP7, European Commission 274988
dc.relation.fundingMinisterio de Economia e Innovacion CTQ2012-35513-C02- 02
dc.rightsCopyright 2014 American Chemical Society
dc.source.urihttps://doi.org/10.1021/jp502443h
dc.subjectbenzimidazoles
dc.subjectcations
dc.subjectdivalent
dc.subjectmonovalent
dc.subjectimidazoles
dc.subjectmetals
dc.subjectalkali
dc.subjectalkaline earth
dc.subjectmolecular structure
dc.subjectquantum theory
dc.subjectthermodynamics
dc.titleNeutral alkaline-metal and alkaline-earth-metal derivatives of imidazole and benzimidazole
dc.typeJournal article
pubs.publication-statusPublished
ror.mmsid9915910291501831

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