Crystal structure and conformational analysis of 1-[N-(2-bromophenyl)]naphthaldimine

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dc.contributor.authorÜnver, H.
dc.contributor.authorDurlu, T.N.
dc.date.accessioned2020-06-25T17:35:23Z
dc.date.available2020-06-25T17:35:23Z
dc.date.issued2003
dc.departmentKırıkkale Üniversitesi
dc.descriptionUnver, Huseyin/0000-0003-3968-4385
dc.description.abstract1-[N-(2-bromophenyl)]naphthaldimine (C17H12NOBr) (1) was synthesised and its crystal structure was determined. The compound 1 is orthorhombic, space group P2(1)2(1)2(1) with a = 12.653(2), b = 13.7311(14), c = 7.9799(12) Angstrom, V = 1386.4(4) Angstrom(3), Z = 4, D-c = 1.563 g cm(-3), mu(Mo K-alpha) = 2.959 mm(-1), R = 0.032 for 499 reflections I > 2sigma(I)]. There is an intramolecular hydrogen bond of distance 2.473(3) A between the hydroxyl oxygen atom and imine nitrogen atom, the hydrogen atom essentially being bonded to the oxygen atom. Minimum energy conformation was calculated as a function of torsion angle theta(C10-C11-N1-C12) 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 hydrogen-hydrogen repulsions between the ortho-hydrogen atoms on the aldehyde rings. Complementary IR, H-1 NMR and UV measurements in solution and in the solid state were carried out. (C) 2003 Elsevier B.V. All rights reserved.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/S0022-2860(03)00277-1
dc.identifier.endpage374en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-0043172299
dc.identifier.scopusqualityQ1
dc.identifier.startpage369en_US
dc.identifier.urihttps://doi.org/10.1016/S0022-2860(03)00277-1
dc.identifier.urihttps://hdl.handle.net/20.500.12587/3104
dc.identifier.volume655en_US
dc.identifier.wosWOS:000184607400004
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.subjectSchiff baseen_US
dc.subjectphotochromismen_US
dc.subjectconformational analysisen_US
dc.subjectcrystal structureen_US
dc.subjectintramolecular hydrogen bondingen_US
dc.titleCrystal structure and conformational analysis of 1-[N-(2-bromophenyl)]naphthaldimineen_US
dc.typeArticle

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