Tautomerism in liquid 1,2,3-triazole: A combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study

Structural Chemistry

Volumn 24, Issue 3, 2013, Pages 933-943

  Bellagamba, Marco ^a   Bencivenni, Luigi ^a   Gontrani, Lorenzo ^b   Guidoni, Leonardo ^c   Sadun, Claudia ^a  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b CNR   (Italy)

^c UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

1,2,3 triazole liquid phase; Molecular dynamics and density functional calculations; Tautomers; X ray diffraction

Indexed keywords

EID: 84879118932     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-013-0206-4     Document Type: Article

References (35)

1. Costa SM, Boechat N, Rangel EA, Da Silva F, De Souza AMT, Rodrigues CR, Castro HC, Junior IN, Lourenco MCS, Wardell SMSV, Ferreira VF (2006) Bioorg Med Chem 14:8644-8653
2. Klix MB, Verreet JA, Beyer M (2007) Crop Protection 26:683-690
3. Goddard R, Heinemann O, Kruger C (1997) Acta Cryst C 53:1846-1850
4. Begtrup MJ, Jorgen N, Nygaard L, Samdal S, Sjogren CE, Sorensen GO (1988) Acta Chem Scand A 42:500-514
5. Abboud JLM, Foces-Foces C, Notario R, Trifonov RE, Volovodenko AP, Ostrovskii VA, Alkorta I, Elguero J (2001) Eur J Org Chem 16:3013-3024
6. Begtrup MJ (1974) Chem Soc Chem Commun 17:702-703
7. Wofford DS, Forkey DM, Russell JG (1982) J Org Chem 47:5132-5137
8. Lunazzi L, Parisi F, Macciantelli D (1984) J Chem Soc Perkin Trans 2:1025-1028
9. Fabre MJ, Elguero J, Pardo MC (1973) J Chim Phys Biophys 70:1483-1489
10. Albert A, Taylor PJJ (1989) Chem Soc Perkin Trans II:1903-1905
11. Jimenez V, Alderete JB (2006) J Mol Struct (Theochem) 775:1-7
12. Carbone M, Caminiti R, Sadun C (1996) J Mat Chem 6(10):1709-1716
13. Gontrani L, Ramondo F, Caminiti R (2006) Chem Phys Lett 417:200-205
14. Gontrani L, Russina O, Marincola FC, Caminiti R (2009) J Chem Phys 131(24):244503-244509
15. Migliorati V, Ballirano P, Gontrani L, Triolo A, Caminiti R (2012) J Phys Chem B 116(10):2104-2113
16. Tanzi L, Ramondo F, Guidoni L (2012) J Phys Chem A 116(41):10160-10171
17. Guidoni L, Gontrani L, Bencivenni L, Sadun C (2009) Ballirano P J. Phys. Chem. A 113(1):353-359
18. Bovi D, Mezzetti A, Vuilleumier R (2011) Gaigeot M.-P., Chazallon, B. Spezia R, Guidoni, L. Phys Chem Chem Phys 13:20954-20964
19. Mattioli G, Risch M (2011) Amore Bonapasta A, Dau H. Guidoni L. Phys Chem Chem Phys 13:15437-15441
20. Debye P (1915) Ann Phys 351:809-923
21. Gumerov N, Berlin K, Fushman D, Duraiswami RJ (2012) Comp Chem 33:1981-1996
22. Caminiti R, Licheri G, Piccaluga G, Pinna G, Magini M (1979) Rev Inorg Chem 1(4):333-389
23. Keen DA (2001) J Appl Cryst 34:172-177
24. Bencivenni L (1998) Nunziante Cesaro S, Pieretti A. Vib Spectrosc 18:91-102
25. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02. Gaussian Inc, Wallingford
26. Lindahl E, Hess B, van der Spoel D (2001) GROMACS 3.0: a package for molecular simulation and trajectory analysis. J Mol Mod 7:306-317
27. Allen MP, Tildesley D (1987) Computer Simulation of Liquids. Oxford University Press, New York
28. Dupradeau F-Y, Pigache A, Zaffran T, Savineau C, Lelong R, Grivel N, Lelong D, Rosansk W, Cieplak P (2010) Phys Chem Chem Phys 12:7821-7839
29. Toernkvist C, Bergman J, Liedberg B (1991) J Phys Chem 95:3123-3128
30. Rauhut G (2003) Phys Chem Chem Phys 5:791-800
31. Cox JR, Woodcock S, Hiller IH, Vincent MA (1990) J Phys Chem 94:5499-5501
32. Billes F, Endredi H, Keresztury G (2000) J Mol Struct (Theochem) 530:183-200
33. Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105:2999-3093
34. Nomura Y, Ryuzaki D, Koyanagi M (2006) Mater Res Soc Symp Proc 949:C03-C09
35. Paton RS, Goodman JM (2009) J Chem Inf Model 9(4):944-955