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dc.creatorMilovanović, Branislav
dc.creatorStanković, Ivana
dc.creatorPetković, Milena
dc.creatorEtinski, Mihajlo
dc.date.accessioned2019-12-27T09:47:45Z
dc.date.available2019-12-27T09:47:45Z
dc.date.issued2019
dc.identifier.issn1439-7641
dc.identifier.issn1439-4235
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/3318
dc.description.abstractThe dynamic aspect of solvation plays a crucial role in determining properties of strong intramolecular hydrogen bonds since solvent fluctuations modify instantaneous hydrogen‐bonded proton transfer barriers. Previous studies pointed out that solvent‐solute interactions in the first solvation shell govern the position of the proton but the ability of the electric field due to other solvent molecules to localize the proton remains an important issue. In this work, we examine the structure of the O−H⋅⋅⋅O intramolecular hydrogen bond of dibenzoylmethane in methanol solution by employing density functional theory‐based molecular dynamics and quantum chemical calculations. Our computations showed that homogeneous electric fields with intensities corresponding to those found in polar solvents are able to considerably alter the proton transfer barrier height in the gas phase. In methanol solution, the proton position is correlated with the difference in electrostatic potentials on the oxygen atoms of dibenzoylmethane even when dibenzoylmethane‐methanol hydrogen bonding is lacking. On a timescale of our simulation, the hydrogen bonding and solvent electrostatics tend to localize the proton on different oxygen atoms. These findings provide an insight into the importance of the solvent electric field on the structure of a strong intramolecular hydrogen bonden
dc.language.isoensr
dc.publisherWienheim : Wiley-VCH Verlag GMBHsr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172040/RS//sr
dc.rightsrestrictedAccesssr
dc.sourceChemPhysChemsr
dc.subjectdensity functional theorysr
dc.subjecthydrogen bondsr
dc.subjectmolecular dynamicssr
dc.subjectproton transfersr
dc.subjectsolvationsr
dc.subjectmolecular-dynamics simulationsr
dc.subjectliquid-methanolsr
dc.subjectfluctuationssr
dc.subjectab-initio mbsr
dc.subjectproton-transfersr
dc.subjectlow-barriersr
dc.subjectnoncovalent interactionssr
dc.subjectcrystal-structuresr
dc.subjectelectric-fieldssr
dc.subjectsymmetrysr
dc.subjectcrystal-structuresr
dc.titleElucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT-MD Study of Dibenzoylmethane in Methanol Solutionen
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractСтанковић, Ивана М.; Миловановић, Бранислав; Петковић, Милена; Етински, Михајло;
dc.citation.volume20
dc.citation.issue21
dc.citation.spage2852
dc.citation.epage2859
dc.citation.rankM21~
dc.identifier.pmid31544323
dc.identifier.doi10.1002/cphc.201900704
dc.identifier.scopus2-s2.0-85074412934
dc.identifier.wos000491179000001
dc.type.versionpublishedVersionsr


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Приказ основних података о документу