Tautomeric properties, conformations and structure of N-(2-hydroxy-5-chlorophenyl) salicylaldimine

Basit Öğe Kaydı
dc.contributor.authorElmali, A
dc.contributor.authorKabak, M
dc.contributor.authorKavlakoglu, E
dc.contributor.authorElerman, Y
dc.contributor.authorDurlu, TN
dc.date.accessioned2020-06-25T17:34:38Z
dc.date.available2020-06-25T17:34:38Z
dc.date.issued1999
dc.departmentKırıkkale Üniversitesi
dc.description.abstractThe crystal structure of N-(2-hydroxy-5-chlorophenyl) salicylaldimine (C13H10NO2Cl) was determined by X-ray analysis. It crystallizes orthorhombic space group P2(1)2(1)2(1) with a = 12.967(2) Angstrom, b = 14.438(3) Angstrom, c = 6.231(3) Angstrom, V = 1166.5(6) Angstrom(3), Z = 4, D-c = 1.41 g cm(-3) and mu(MoKalpha) = 0.315 mm(-1). The title compound is thermochromic and the molecule is nearly planar. Both tautomeric forms (keto and enol forms in 68(3) and 32(3)%, respectively) are present in the solid state, The molecules contain strong intramolecular hydrogen bonds, N1-H1 ... O1/O2 (2.515(1) and 2.581(2) Angstrom) for the keto form and O1-H01 ... N1 for the enol one. There is also strong intermolecular O2-H ... O1 hydrogen bonding (2.599(2) Angstrom) between neighbouring molecules. Minimum energy conformations AM1 were calculated as a function of the three torsion angles, theta(1)(N1-C7-C6-C5), theta(2)(C8-N1-C7-C6) and theta(3)(C9-C8-N1-C7), varied every 10 degrees. Although the molecule is nearly planar, the AM1 optimized geometry of the title compound is not planar. The non-planar conformation of the title compound corresponding to the optimized X-ray structure is the most stable conformation in all calculations. (C) 1999 Elsevier Science B.V. All rights reserved.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/S0022-2860(99)00074-5
dc.identifier.endpage214en_US
dc.identifier.issn0022-2860
dc.identifier.issue1-3en_US
dc.identifier.scopus2-s2.0-0033539621
dc.identifier.scopusqualityQ1
dc.identifier.startpage207en_US
dc.identifier.urihttps://doi.org/10.1016/S0022-2860(99)00074-5
dc.identifier.urihttps://hdl.handle.net/20.500.12587/2812
dc.identifier.volume510en_US
dc.identifier.wosWOS:000083668000019
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal Of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectX-rayen_US
dc.subjectSchiff baseen_US
dc.subjectAM1en_US
dc.subjectthermochromicen_US
dc.subjecttautomerismen_US
dc.titleTautomeric properties, conformations and structure of N-(2-hydroxy-5-chlorophenyl) salicylaldimineen_US
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
Tautomeric properties, conformations and structure of N-(2-hydroxy-5-chlorophenyl) salicylaldimine.pdf
Boyut:
227.63 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin/Full Text
İndir

Koleksiyon

WOS İndeksli Yayınlar Koleksiyonu
Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu