Show simple item record

dc.creatorBogdanović, Goran A.
dc.creatorOstojić, Bojana D.
dc.creatorNovaković, Slađana B.
dc.date.accessioned2018-06-19T11:49:49Z
dc.date.available2018-06-19T11:49:49Z
dc.date.issued2018
dc.identifier.issn1528-7483 (print)
dc.identifier.issn1528-7505 (electronic)
dc.identifier.urihttp://pubs.acs.org/doi/10.1021/acs.cgd.7b00914
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/7659
dc.description.abstractStatistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172014/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.relationGaussian program [ON1720035]
dc.rightsrestrictedAccess
dc.sourceCrystal Growth & Design
dc.titleShort Intramolecular O···O Contact in Some o -Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Areaen
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractОстојић, Бојана Д.; Новаковић, Слађана Б.; Богдановић, Горан A.;
dc.rights.holderCopyright © 2018, American Chemical Society
dc.citation.volume18
dc.citation.issue3
dc.citation.spage1303
dc.citation.epage1314
dc.identifier.wos000427203700009
dc.identifier.doi10.1021/acs.cgd.7b00914
dc.identifier.scopus2-s2.0-85043277655


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record