X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism

• Main Authors: Pesyan, Nader Noroozi, Bavafa, Sadeghali, Enayati, Mohammad Samim, Hoseinpour, Sajedin, Ostadhosseini, Narges, Dadrass, Alireza, Soleimannejad, Jannet, Sahin, Ertan, Mohamed Tahir, Mohamed Ibrahim
• Format: Article
• Published: Growing Science 2014
• Online Access: http://psasir.upm.edu.my/id/eprint/36037/; http://growingscience.com/ccl/Vol3/cclvol3issue2.html

The predominant tautomeric forms of N1–H, N2–H of 5-(2,6-dimethyl- and 5-(2,6-diisopropylphenoxy)-(1H)-tetrazoles were analyzed at B3LYP method using 6-311G(d,p) basis set in the gas phase. The N1–H form of tetrazoles was found to be more stable than N2–H form in both solid and gas phases. Crystal s...