Conformational study and structure of bis-N,N′-p-bromo-salicylideneamine-1,2-diaminobenzene

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dc.contributor.authorKabak, M
dc.contributor.authorElmali, A
dc.contributor.authorElerman, Y
dc.contributor.authorDurlu, TN
dc.date.accessioned2020-06-25T17:34:40Z
dc.date.available2020-06-25T17:34:40Z
dc.date.issued2000
dc.departmentKırıkkale Üniversitesi
dc.description.abstractBis-N,N'-p-bromo-salicylideneamine-1,2-diaminobenzene (C20H14Br2N2 O-2) has been investigated by X-ray analysis and AM1 semi-empirical quantum mechanical method. Thc crystal is in the orthorhombic space group Pbca with a = 18.805(3), b = 25,394(4), c = 7.549(2) Angstrom, V = 3604.9(1) Angstrom (3), Z = 8, D-c = 1.747 g cm(-3) and mu (MoKalpha) = 4.515 mm(-1). The title structure was solved by direct methods and refined to R = 0.0477 for 1262 reflections [l > 2 sigma (1)]. The title compound is photochromic and the molecule is not planar. Intramolecular hydrogen bonds occur between O(1) and N(1) (2.605(7) Angstrom) and between O(2) and N(2) (2.601(8) Angstrom) atoms, the hydrogen atom essentially being bonded to the oxygen atom. Minimum energy conformations from AM 1 were calculated as a function of two torsion angles theta (1) (C8-N1-C7-C6) and theta (2) (C15-C14-N2-C13), varied every 5 degrees. The optimized geometry of the crystal structure corresponding to the non-planar conformation is the most stable conformation in all calculations. The results strongly indicate that the minimum energy conformation is primarily determined by nonbonded hydrogen-hydrogen repulsions between the ortho-hydrogens on the aldehyde rings. (C) 2000 Elsevier Science B.V. All rights reserved.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/S0022-2860(00)00573-1
dc.identifier.endpage192en_US
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-0034633586
dc.identifier.scopusqualityQ1
dc.identifier.startpage187en_US
dc.identifier.urihttps://doi.org/10.1016/S0022-2860(00)00573-1
dc.identifier.urihttps://hdl.handle.net/20.500.12587/2838
dc.identifier.volume553en_US
dc.identifier.wosWOS:000165231100022
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-ray analysisen_US
dc.subjectSchiff baseen_US
dc.subjectAM1 methoden_US
dc.subjectphotochromismen_US
dc.subjectthermochromismen_US
dc.titleConformational study and structure of bis-N,N′-p-bromo-salicylideneamine-1,2-diaminobenzeneen_US
dc.typeArticle

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