Citation
Pesyan, Nader Noroozi and Bavafa, Sadeghali and Enayati, Mohammad Samim and Hoseinpour, Sajedin and Ostadhosseini, Narges and Dadrass, Alireza and Soleimannejad, Jannet and Sahin, Ertan and Mohamed Tahir, Mohamed Ibrahim
(2014)
X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism.
Current Chemistry Letters, 3 (2).
pp. 85-96.
ISSN 1927-7296; ESSN: 1927-730X
Abstract
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 structures of both tetrazoles show an intermolecular H-bond between N1-H and N4 atom of other tetrazole space. The hydrogen bonds between each tautomer of tetrazoles were evaluated at B3LYP/6-311G(d,p) level. The geometrical parameters and spectral data of tetrazoles and their variation were studied in both solid and gas phases.
Download File
Full text not available from this repository.
Official URL or Download Paper: http://growingscience.com/ccl/Vol3/cclvol3issue2.h...
|
Additional Metadata
| Item Type: | Article |
|---|---|
| Divisions: | Faculty of Science |
| DOI Number: | https://doi.org/10.5267/j.ccl.2014.1.001 |
| Publisher: | Growing Science |
| Keywords: | NMR; X-ray; Rotation barrier; H-bond; DFT; 5-(2,6-Diisopropylphenoxy)-(1H)- tetrazole |
| Depositing User: | Nurul Ainie Mokhtar |
| Date Deposited: | 15 Feb 2016 03:31 |
| Last Modified: | 15 Feb 2016 03:31 |
| Altmetrics: | http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.5267/j.ccl.2014.1.001 |
| URI: | http://psasir.upm.edu.my/id/eprint/36037 |
| Statistic Details: | View Download Statistic |
Actions (login required)
 |
View Item |