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dc.contributor.authorHuan, Guo
dc.contributor.authorXu, Tianlv
dc.contributor.authorMomen, Roya
dc.contributor.authorWang, Lingling
dc.contributor.authorPing, Yang
dc.contributor.authorKirk, Steven R.
dc.contributor.authorJenkins, Samantha
dc.contributor.authorvan Mourik, Tanja
dc.identifier.citationHuan , G , Xu , T , Momen , R , Wang , L , Ping , Y , Kirk , S R , Jenkins , S & van Mourik , T 2016 , ' A QTAIM exploration of the competition between hydrogen and halogen bonding in halogenated 1-methyluracil: water systems ' , Chemical Physics Letters , vol. 662 , pp. 67-72 .
dc.identifier.otherPURE: 245777902
dc.identifier.otherPURE UUID: 13676db9-b2ea-45a6-81e2-ac3c41668ae3
dc.identifier.otherRIS: urn:DFD94E200386C8260C297C2C3621E2F1
dc.identifier.otherScopus: 84987973379
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088475
dc.identifier.otherWOS: 000386860900012
dc.descriptionThe One Hundred Talents Foundation of Hunan Province and the aid program for the Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province are gratefully acknowledged for the support of S.J. and S.R.K. The National Natural Science Foundation of China is also acknowledged, project approval number: 21273069.TvM is grateful to EastCHEM for support via the EaStCHEM Research Computing Facility.en
dc.description.abstractUsing QTAIM we show that the hydrogen bonding complexes of 5-halogenated-1-methyluracil (XmU; X = F, Cl, Br, I or At) with a water molecule were always stronger than the corresponding halogen bonds. The strength of the hydrogen bond decreased with increasing halogen size. The hydrogen bonds displayed an admixture of covalent character but all the halogen bonds were purely electrostatic in nature. An F---O halogen bond was found and was facilitated by an intermediate F---H bonding interaction. The metallicity ξ( r b) of the C=O bonds neighboring the hydrogen bonds and of the C-X bonds contiguous with the halogen bonds was explored.
dc.relation.ispartofChemical Physics Lettersen
dc.rights© 2016 Published by Elsevier B.V. This work is made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at
dc.subjectQD Chemistryen
dc.titleA QTAIM exploration of the competition between hydrogen and halogen bonding in halogenated 1-methyluracil: water systemsen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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