Structural Analysis and Coordination Compounds of [(1,3-Benzoxazol-2-yl)-(5-chloro-1,3-benzoxazol-2-yl)]amine

A novel [(1,3‐benzoxazol‐2‐yl)‐(5‐chloro‐1,3‐benzoxazol‐2‐yl)]amine (L) (1) compound was synthesized. The molecule has a nitrogen atom between 1,3‐benzoxazol‐2‐yl and 5‐chloro‐1,3‐benzoxazol‐2‐yl groups. For compound 1 there are twelve possible conformers and tautomers. Ab initio calculations were p...

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Published in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2013-07, Vol.639 (8-9), p.1438-1444
Main Authors: Téllez, Fabiola, Ramírez-Trejo, Raúl, Vieto-Peña, Rebeca, Suárez-Moreno, Galdina V., Colorado-Peralta, Raúl, Flores-Parra, Angelina, Contreras, Rosalinda, Barba-Behrens, Noráh
Format: Article
Language:English
Subjects:
3-benzoxazol-2-yl-amine
Ab initio calculations
Aminophenol
Bis-1
Bis‐1, 3‐benzoxazol‐2‐yl‐amine
Chemical synthesis
Co2+ and Ni2+ coordination compounds
Coordination compounds
Hydrogen bonding
Structural analysis
Tautomers
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Summary:A novel [(1,3‐benzoxazol‐2‐yl)‐(5‐chloro‐1,3‐benzoxazol‐2‐yl)]amine (L) (1) compound was synthesized. The molecule has a nitrogen atom between 1,3‐benzoxazol‐2‐yl and 5‐chloro‐1,3‐benzoxazol‐2‐yl groups. For compound 1 there are twelve possible conformers and tautomers. Ab initio calculations were performed in order to investigate the more stable structures. Three crystals of compound 1 were obtained in different media, where compound 1 is associated by hydrogen bonding to H2O (1a), THF (1b), or o‐aminophenol (1c). Their X‐ray diffraction analyses are reported. The synthesis and structural study of the coordination compounds [Co(L)2(H2O)] (3) and [Ni(L)2(H2O)2] (4) are discussed.
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.201300093