Приказ основних података о документу

dc.creatorChoi, Jong-Ha
dc.creatorNiketić, Svetozar R.
dc.creatorĐorđević, Ivana
dc.creatorClegg, William
dc.creatorHarrington, Ross W.
dc.date.accessioned2019-01-30T17:29:27Z
dc.date.available2019-01-30T17:29:27Z
dc.date.issued2012
dc.identifier.issn1610-2940
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/961
dc.description.abstractThe crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.en
dc.publisherSpringer, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modeling
dc.subjectacacen
dc.subjectChromium(III)en
dc.subjectComplexen
dc.subjectCrystal structureen
dc.subjecteddaen
dc.subjectMolecular mechanicsen
dc.subjects-cis geometryen
dc.subjectSpectral propertiesen
dc.titleCrystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)en
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЦлегг, Wиллиам; Ђорђевић, Ивана; Цхои, Јонг-Ха; Никетиц, Светозар Р.; Харрингтон, Росс W.;
dc.citation.volume18
dc.citation.issue5
dc.citation.spage2135
dc.citation.epage2146
dc.citation.other18(5): 2135-2146
dc.citation.rankM21
dc.identifier.pmid21947416
dc.identifier.doi10.1007/s00894-011-1185-2
dc.identifier.scopus2-s2.0-84861234941
dc.identifier.wos000303541900040
dc.type.versionpublishedVersion


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Приказ основних података о документу