Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/27551
DC FieldValueLanguage
dc.contributorDepartment of Applied Biology and Chemical Technology-
dc.creatorZhu, YM-
dc.creatorMiao, TF-
dc.creatorYang, YY-
dc.creatorZhuang, DY-
dc.creatorZheng, KC-
dc.creatorWong, WT-
dc.date.accessioned2014-12-19T07:05:07Z-
dc.date.available2014-12-19T07:05:07Z-
dc.identifier.issn0022-2860-
dc.identifier.urihttp://hdl.handle.net/10397/27551-
dc.language.isoenen_US
dc.subjectDFT calculationsen_US
dc.subjectDirectionalityen_US
dc.subjectHalogen bondingen_US
dc.subjectMolecular electrostatic potentialen_US
dc.subjectSite selectivityen_US
dc.titleDirectionality and site selectivity of N⋯Cl halogen bonding in two azaaromatic chloride crystalsen_US
dc.typeJournal/Magazine Articleen_US
dc.identifier.spage274-
dc.identifier.epage279-
dc.identifier.volume975-
dc.identifier.issue1-3-
dc.identifier.doi10.1016/j.molstruc.2010.04.035-
dcterms.abstractTwo azaaromatic chlorides of bis-2,4-[(2-formoyl)phenoxyl]-6-chloro-[1,3,5]triazine (1) and bis-2,4-(4-carbomethoxyphenoxyl)-6-chloro-[1,3,5]triazine (2) have been synthesized and structurally characterized. The crystal structures of 1 and 2 reveal unusually short intermolecular N⋯Cl distance of 3.095(2) and 3.088(3) Å, meaning the formation of strong halogen bonding. The strengths of the intermolecular N⋯Cl halogen bonding and the molecular electrostatic potentials in these crystal structures have been calculated by Density Functional Theory Calculations. The capacities of the N⋯Cl halogen bonding, lone pair⋯π interaction, π-π stack and C-H⋯O hydrogen bonding in the directionality of supramolecular self-assembly have been analyzed by structural study and theoretical calculations. The site selectivity of the N⋯Cl halogen bonding is illustrated by the difference of electrostatic potential of the N atoms on the molecule.-
dcterms.bibliographicCitationJournal of molecular structure, 2010, v. 975, no. 1-3, p. 274-279-
dcterms.isPartOfJournal of Molecular Structure-
dcterms.issued2010-
dc.identifier.isiWOS:000280028600041-
dc.identifier.scopus2-s2.0-77953616824-
dc.identifier.rosgroupidr50279-
dc.description.ros2009-2010 > Academic research: refereed > Publication in refereed journal-
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