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 |
| Language: | English |
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Growing Science
2014-03-01
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| Series: | Current Chemistry Letters |
| Subjects: | |
| Online Access: | http://www.growingscience.com/ccl/Vol3/ccl_2014_1.pdf |
| _version_ | 1819274540913524736 |
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| author | Nader Noroozi Pesyan Sadeghali Bavafa Mohammad Samim Enayati Sajedin Hoseinpour Narges Ostadhosseini Alireza Dadrass Jannet Soleimannejad Ertan Şahin Mohamed I. Mohamed Tahir |
| author_facet | Nader Noroozi Pesyan Sadeghali Bavafa Mohammad Samim Enayati Sajedin Hoseinpour Narges Ostadhosseini Alireza Dadrass Jannet Soleimannejad Ertan Şahin Mohamed I. Mohamed Tahir |
| author_sort | Nader Noroozi Pesyan |
| collection | DOAJ |
| 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 | 2024-12-23T23:10:04Z |
| format | Article |
| id | doaj.art-40423f48bd61458f8f4a0fce89af62b7 |
| institution | Directory Open Access Journal |
| issn | 1927-7296 1927-730X |
| language | English |
| last_indexed | 2024-12-23T23:10:04Z |
| publishDate | 2014-03-01 |
| publisher | Growing Science |
| record_format | Article |
| series | Current Chemistry Letters |
| spelling | doaj.art-40423f48bd61458f8f4a0fce89af62b72022-12-21T17:26:41ZengGrowing ScienceCurrent Chemistry Letters1927-72961927-730X2014-03-0132859610.5267/j.ccl.2014.1.001X-Ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerismNader Noroozi PesyanSadeghali BavafaMohammad Samim EnayatiSajedin HoseinpourNarges OstadhosseiniAlireza DadrassJannet SoleimannejadErtan ŞahinMohamed I. Mohamed Tahir 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.http://www.growingscience.com/ccl/Vol3/ccl_2014_1.pdfNMRX-rayRotation barrierH-bondDFT5-(26-Diisopropylphenoxy)-(1H)- tetrazole |
| spellingShingle | Nader Noroozi Pesyan Sadeghali Bavafa Mohammad Samim Enayati Sajedin Hoseinpour Narges Ostadhosseini Alireza Dadrass Jannet Soleimannejad Ertan Şahin Mohamed I. Mohamed Tahir X-Ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism Current Chemistry Letters NMR X-ray Rotation barrier H-bond DFT 5-(2 6-Diisopropylphenoxy)-(1H)- tetrazole |
| 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 |
| topic | NMR X-ray Rotation barrier H-bond DFT 5-(2 6-Diisopropylphenoxy)-(1H)- tetrazole |
| url | http://www.growingscience.com/ccl/Vol3/ccl_2014_1.pdf |
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