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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| Format: | Article |
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Growing Science
2014
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| Online Access: | http://psasir.upm.edu.my/id/eprint/36037/ |
| _version_ | 1848848221554606080 |
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| author | Pesyan, Nader Noroozi Bavafa, Sadeghali Enayati, Mohammad Samim Hoseinpour, Sajedin Ostadhosseini, Narges Dadrass, Alireza Soleimannejad, Jannet Sahin, Ertan Mohamed Tahir, Mohamed Ibrahim |
| author_facet | Pesyan, Nader Noroozi Bavafa, Sadeghali Enayati, Mohammad Samim Hoseinpour, Sajedin Ostadhosseini, Narges Dadrass, Alireza Soleimannejad, Jannet Sahin, Ertan Mohamed Tahir, Mohamed Ibrahim |
| author_sort | Pesyan, Nader Noroozi |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T09:31:03Z |
| format | Article |
| id | upm-36037 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T09:31:03Z |
| publishDate | 2014 |
| publisher | Growing Science |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-360372016-02-15T03:31:21Z http://psasir.upm.edu.my/id/eprint/36037/ X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism Pesyan, Nader Noroozi Bavafa, Sadeghali Enayati, Mohammad Samim Hoseinpour, Sajedin Ostadhosseini, Narges Dadrass, Alireza Soleimannejad, Jannet Sahin, Ertan Mohamed Tahir, Mohamed Ibrahim 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. Growing Science 2014 Article PeerReviewed 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 http://growingscience.com/ccl/Vol3/cclvol3issue2.html 10.5267/j.ccl.2014.1.001 |
| spellingShingle | Pesyan, Nader Noroozi Bavafa, Sadeghali Enayati, Mohammad Samim Hoseinpour, Sajedin Ostadhosseini, Narges Dadrass, Alireza Soleimannejad, Jannet Sahin, Ertan Mohamed Tahir, Mohamed Ibrahim X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism |
| title | X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism |
| title_full | X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism |
| title_fullStr | X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism |
| title_full_unstemmed | X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism |
| title_short | X-ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism |
| title_sort | x-ray, ir, nmr, uv-visible spectra and dft analysis of 5-aryloxy-(1h)-tetrazoles, structure, conformation and tautomerism |
| url | http://psasir.upm.edu.my/id/eprint/36037/ http://psasir.upm.edu.my/id/eprint/36037/ http://psasir.upm.edu.my/id/eprint/36037/ |