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

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

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...

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Bibliographic Details
Main Authors: Nader Noroozi Pesyan, Sadeghali Bavafa, Mohammad Samim Enayati, Sajedin Hoseinpour, Narges Ostadhosseini, Alireza Dadrass, Jannet Soleimannejad, Ertan Şahin, Mohamed I. Mohamed Tahir
Format: Article
Language:English
Published: Growing Science 2014-03-01
Series:Current Chemistry Letters
Subjects:
NMR
X-ray
Rotation barrier
H-bond
DFT
5-(2
6-Diisopropylphenoxy)-(1H)- tetrazole
Online Access:http://www.growingscience.com/ccl/Vol3/ccl_2014_1.pdf

Internet

http://www.growingscience.com/ccl/Vol3/ccl_2014_1.pdf

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