Effect of external electric field on C-X ··· π halogen bonds

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dc.authoridTR53977en_US
dc.contributor.authorTokatlı, Ahmet
dc.contributor.authorTunç, Fatmagül
dc.contributor.authorUcun, Fatih
dc.date.accessioned2020-11-10T09:09:49Z
dc.date.available2020-11-10T09:09:49Z
dc.date.issued2019
dc.departmentAÇÜ, Sağlık Hizmetlerien_US
dc.description.abstractIn this study, ab initio calculations (RI-MP2(full)/aug-cc-pVDZ) are performed to investigate the effect of an external electric field (EEF) on the nature, properties, and structures of C–X ··· ? halogen bonds in CF3Br complexes with ? systems (benzene, ethene, and ethyne), for the first time. This EEF effect is analyzed by a myriad of methods, including molecular electrostatic potential (MEP), symmetry adapted perturbation theory (SAPT), natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and noncovalent interaction (NCI) methods. A linear relationship is found between RI-MP2 interaction energy and the strength of the EEF, indicating that the stability of C–X ··· ? halogen bonds is sensitive to both the strength and direction of the EEF. According to the SAPT analyses, when the EEF is applied along the +z direction (perpendicular to the ? plane), the nature of C–X ··· ? halogen bonds transforms gradually from dispersion to electrostatic for the CF3Br ··· benzene complex and from electrostatic to more electrostatic for the other complexes. However, when the EEF is applied along the –z direction, the C–X ··· ? halogen bonds in all the complexes tend to be more dispersive in nature. The QTAIM analysis exhibits that the CF3Br ··· benzene complex under the EEF with strength < 0.005 au is formed by the C–X ··· ?C3 and C–X ··· ?ring halogen bonds, while it has only the C–X ··· ?C3 halogen bond when the strength of the EEF is > 0.005 au. The structural results of the studied complexes show an inverse dependence of intermolecular distance between the CF3Br and ? system on the strength of the EEF.
dc.description.sponsorshipSuleyman Demirel University: 4600-D2-16en_US
dc.identifier.citationTokatlı, A., Tunç, F., & Ucun, F. (2019). Effect of external electric field on C–X··· π halogen bonds. Journal of Molecular Modeling, 25(3), 57.en_US
dc.identifier.doi10.1007/s00894-019-3938-2
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://hdl.handle.net/11494/2437
dc.identifier.volume25en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorFatmagül, Tunç
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectC–X···πhalogen bondsen_US
dc.subjectExternal electric fielden_US
dc.subjectMEPen_US
dc.subjectSAPTen_US
dc.subjectQTAIMen_US
dc.titleEffect of external electric field on C-X ··· π halogen bondsen_US
dc.title.alternativeEffect of external electric field on C-X center dot center dot center dot halogen bonds
dc.typeArticle

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