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1. Experimental and Theoretical Investigation of the Geometry and Vibrational Frequencies of 1,2,3-Triazole, 1,2,4-Triazole, and Tetrazole Anions
A. A. El-Azhary, H. U. Suter, J. Kubelka
J. Phys. Chem. A, 1998, 102 (3), pp 620–629
Publication Date (Web): January 15, 1998 (Article)

DOI:

http://dx.doi.org/10.1021/jp9719568

2. 1,2,4-Triazole-Based Tunable Aryl/Alkyl Ionic Liquids
Dirk Meyer and Thomas Strassner
J. Org. Chem., 2011, 76 (1), pp 305–308
Publication Date (Web): November 29, 2010 (Note)

DOI:

http://dx.doi.org/10.1021/jo101784v

3. Studies on Heats of Formation for Tetrazole Derivatives with Density Functional Theory B3LYP Method
Z. X. Chen, J. M. Xiao, H. M. Xiao, and Y. N. Chiu
J. Phys. Chem. A, 1999, 103 (40), pp 8062–8066
Publication Date (Web): September 18, 1999 (Article)

DOI:

http://dx.doi.org/10.1021/jp9903209

4. Ion Chemistry of 1H-1,2,3-Triazole†
Takatoshi Ichino,‡ Django H. Andrews,‡ G. Jeffery Rathbone,‡ Fuminori Misaizu,§ Ryan M. D. Calvi,‡ Scott W. Wren,‡ Shuji Kato,‡ Veronica M. Bierbaum,*‡ and W. Carl Lineberger*
J. Phys. Chem. B, 2008, 112 (2), pp 545–557

DOI:

http://dx.doi.org/10.1021/jp074824f

Publication Date (Web): October 26, 2007
5. Theoretical Studies of the Structure, Tautomerism, and Vibrational Spectra of 3-Amino-5-nitro-1,2,4-triazole
Dan C. Sorescu, Carl M. Bennett, and Donald L. Thompson
J. Phys. Chem. A, 1998, 102 (50), pp 10348–10357
Publication Date (Web): November 20, 1998 (Article)

DOI:

http://dx.doi.org/10.1021/jp9824712

6. Tautomerism and Thermal Decomposition of Tetrazole: High-Level ab Initio Study
Vitaly G. Kiselev, Pavel B. Cheblakov, and Nina P. Gritsan
J. Phys. Chem. A, 2011, 115 (9), pp 1743–1753
Publication Date (Web): February 15, 2011 (Article)

DOI:

http://dx.doi.org/10.1021/jp112374t

7. Densities, Heats of Formation, Energetic Properties, and Thermodynamics of Formation of Energetic Nitrogen-Rich Salts Containing Substituted Protonated and Methylated Tetrazole Cations: A Computational Study
Xiaowen Zhang, Weihua Zhu, Tao Wei, Chenchen Zhang and Heming Xiao
J. Phys. Chem. C, 2010, 114 (30), pp 13142–13152
Publication Date (Web): July 12, 2010 (Article)

DOI:

http://dx.doi.org/10.1021/jp1050782

8. Intra- and Intermolecular Proton Transfer in 1H(2H)-1,2,3-Triazole Based Systems
Zhen Zhou, Rui Liu, Jenghan Wang, Siwen Li, Meilin Liu, and Jean-Luc Brédas
J. Phys. Chem. A, 2006, 110 (7), pp 2322–2324
Publication Date (Web): February 02, 2006 (Letter)

DOI:

http://dx.doi.org/10.1021/jp057265q

9. 1H-1,2,4-Triazole:  An Effective Solvent for Proton-Conducting Electrolytes
Siwen Li, Zhen Zhou, Yuelan Zhang, and Meilin Liu, Wen Li
Chem. Mater., 2005, 17 (24), pp 5884–5886
Publication Date (Web): November 03, 2005 (Communication)

DOI:

http://dx.doi.org/10.1021/cm0515092

10. Tautomerism of 1,2,3- and 1,2,4-triazole in the gas phase and in aqueous solution: a combined ab initio quantum mechanics and free energy perturbation study
James R. Cox, Stephen. Woodcock, Ian H. Hillier, Mark A. Vincent
J. Phys. Chem., 1990, 94 (14), pp 5499–5501
Publication Date: July 1990 (Article)

DOI:

http://dx.doi.org/10.1021/j100377a016

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11.Ab initio study of thermodynamic and kinetic properties of tetrazole and its tautomerization
Journal of Molecular Structure: THEOCHEM, Volume 453, Issues 1-3, 30 October 1998, Pages 65-70
Chen Zhaoxu, Xiao Heming

DOI:

http://dx.doi.org/10.1016/S0166-1280(98)00177-8

12. Theoretical investigation of nitro derivatives of tetrazole with density functional theory (DFT)
Journal of Molecular Structure: THEOCHEM, Volume 460, Issues 1-3, 26 February 1999, Pages 167-173
Chen ZhaoXu, Xiao Heming, Song Wenyu

DOI:

http://dx.doi.org/10.1016/S0166-1280(98)00316-9

13. Thermodynamic properties and tautomerism of tetrazole Original Research Article
The Journal of Chemical Thermodynamics, Volume 25, Issue 4, April 1993, Pages 485-493
G.J. Kabo, A.A. Kozyro, A.P. Krasulin, V.M. Sevruk, L.S. Ivashkevich

DOI:

http://dx.doi.org/10.1006/jcht.1993.1156

14.A study on the thermal decomposition behavior of derivatives of 1,5-diamino-1H-tetrazole (DAT): A new family of energetic heterocyclic-based salts
Thermochimica Acta, Volume 437, Issues 1-2, 15 October 2005, Pages 168-178
Gerd Fischer, Gerhard Holl, Thomas M. Klapötke, Jan J. Weigand

DOI:

http://dx.doi.org/10.1016/j.tca.2005.06.034

15.Vibrational spectroscopy of triazoles and tetrazole
Journal of Molecular Structure: THEOCHEM, Volume 530, Issues 1-2, 18 September 2000, Pages 183-200
F Billes, H Endrédi, G Keresztury

DOI:

http://dx.doi.org/10.1016/S0166-1280(00)00340-7

16. Complete basis set calculations on the tautomerism and protonation of triazoles and tetrazole
Journal of Molecular Structure: THEOCHEM, Volume 775, Issues 1-3, 13 November 2006, Pages 1-7
Verónica Jiménez, Joel B. Alderete

DOI:

http://dx.doi.org/10.1016/j.theochem.2006.06.010

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17. Calculation of aqueous dissociation constants of 1,2,4-triazole and tetrazole: A comparison of solvation models
Jacqueline F. Satchell and Brian J. Smith
Phys. Chem. Chem. Phys., 2002, 4, 4314-4318

DOI:

http://dx.doi.org/10.1039/B203118C

18. Low temperature matrix-isolation and solid state vibrational spectra of tetrazole
Susana C. S. Bugalho, Ermelinda M. S. Maçôas, M. Lurdes S. Cristiano and Rui Fausto
Phys. Chem. Chem. Phys., 2001, 3, 3541-3547

DOI:

http://dx.doi.org/10.1039/B103344C

19. Triazole: a unique building block for the construction of functional materials
Michal Juríček, Paul H. J. Kouwer and Alan E. Rowan
Chem. Commun., 2011, 47, 8740-8749

DOI:

http://dx.doi.org/10.1039/C1CC10685F

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