Show simple item record

AuthorHijji, Yousef
AuthorBenjamin, Ellis
AuthorButcher, Ray
AuthorZarrouk, Abdelkader
AuthorWarad, Ismail
Available date2024-02-27T07:38:11Z
Publication Date2021-04-05
Publication NameJournal of Molecular Structure
Identifierhttp://dx.doi.org/10.1016/j.molstruc.2020.129824
CitationHijji, Y., Benjamin, E., Butcher, R., Zarrouk, A., & Warad, I. (2021). Crystal structure, spectral, thermal and experimental/computational investigation of Anthracen-benzo [d] thiazol-2-amine new Schiff base derivative. Journal of Molecular Structure, 1229, 129824.‏
ISSN00222860
URIhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85098541818&origin=inward
URIhttp://hdl.handle.net/10576/52286
AbstractThe N-S-N-tridentate ((E)-N-(anthracen-9-ylmethylene)benzo[d]thiazol-2-amine product was made available by dehydration of 2-Aminobenzothiazole with 9-anthraldehyde under non-classical microwave condition, five-minute reaction with high yield and no side products was reported. The 3D-structure of titled Schiff base ligand was proved by X-ray diffraction and identified by CHN-elemental analysis, UV–Vis., IR, and 1H NMR. The crystal structure-packing result was modeled to the molecular electronic potential (MEP) and Hirshfeld surface analysis (HSA) results. The experimental molecular and structural parameters from crystal structure have been resembled via the density functional theory DFT/6–311++G(d,p). The LUMO/HOMO, DOS energies were correlated to the direct experimental Tauc optical energy gap. A very good agreement between the Time-dependent density functional theory (TD-DFT) methods with experimental electronic absorption in CH3CN solvent was collected. The thermal attitude of the ligand was determined in an open atmosphere using TG/DTG. The method of preparation is not routine, it is under the conditions of radiation, where by using this method the reaction ended completely within minutes, not five hours of heating.
Languageen
PublisherElsevier B.V.
Subject2-aminobenzothiazole
9-anthraldehyde
Crystal structure
DFT-calculations
Schiff base
TitleCrystal structure, spectral, thermal and experimental/computational investigation of Anthracen-benzo[d]thiazol-2-amine new Schiff base derivative
TypeArticle
Volume Number1229
dc.accessType Abstract Only


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record