Intramolecular Noncovalent Force in Cyclic Amidines: Nonbonded Interaction between Carbon Atoms and Heteroatoms

Qian, Xuhong; Xu, Xiaoyong; Li, Zhibin; Frontera Beccaria, Antonio

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dc.contributor.author	Qian, Xuhong
dc.contributor.author	Xu, Xiaoyong
dc.contributor.author	Li, Zhibin
dc.contributor.author	Frontera Beccaria, Antonio
dc.date.accessioned	2018-10-03T13:22:37Z
dc.identifier.uri	http://hdl.handle.net/11201/147902
dc.description.abstract	[eng] A set of four new cyclic amidines has been synthesized and characterized. A novel intramolecular noncovalent force between carbon atoms of the aromatic ring and heteroatoms of cyclic amidines has been demonstrated and established by X-ray structural analysis and ab initio calculation at B3LYP/6-31G* level. This new noncovalent force is presumably caused by an orbitalic overlap between the r or p orbital of one aromatic carbon-carbon bond and one lone pair of electrons of the involved heteroatom. The generality of these interactions in organic compounds has been corroborated exploring the Cambridge Structural Database.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1016/S0009-2614(03)00395-6
dc.relation.ispartof	Chemical Physics Letters, 2003, vol. 372, p. 489
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	Intramolecular Noncovalent Force in Cyclic Amidines: Nonbonded Interaction between Carbon Atoms and Heteroatoms
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-10-03T13:22:37Z
dc.date.embargoEndDate	info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo	2075-01-01
dc.rights.accessRights	info:eu-repo/semantics/embargoedAccess
dc.identifier.doi	https://doi.org/10.1016/S0009-2614(03)00395-6