1-(2-Chlorobenzyloxy)-3-[1, 2, 3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis. (13th March 2017)

• Record Type: Journal Article
• Authors: Román-Maldonado, Eloisa; Reyes, Horacio; Sanchez-Carmona, Miguel A.; González-Rivas, Nelly; Cuevas-Yañez, Erick
• Other Names: Kokalj Anton Academic Editor.
• Is Part Of: Journal of chemistry. Volume 2017(2017)
• Publication Date: 2017-03-13
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1155/2017/4783608
• Languages: English
• ISSNs: 2090-9063

Abstract

Abstract : A novel series of 1-(2-chlorobenzyloxy)-3-[1, 2, 3]triazol-1-yl-propan-2-ol derivatives was designed and synthesized using copper catalyzed alkyne-azide cycloaddition in the key step. Theoretical investigation of molecular and electronic properties by means of global and local reactivity indexes of the synthetized compounds was carried out, using DFT (Density Functional Theory) at PBEPBE/6-31++G ⁎⁎ level.