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Palmer, Michael H., Christen, Dines (2004) An ab initio study of the structure, tautomerism and molecular properties of the C- and N-amino-1,2,4-triazoles. Journal of Molecular Structure, 705 (1) 177-187 doi:10.1016/j.molstruc.2004.07.001

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Reference TypeJournal (article/letter/editorial)
TitleAn ab initio study of the structure, tautomerism and molecular properties of the C- and N-amino-1,2,4-triazoles
JournalJournal of Molecular Structure
AuthorsPalmer, Michael H.Author
Christen, DinesAuthor
Year2004 (November)Volume705
Issue1
PublisherElsevier BV
DOIdoi:10.1016/j.molstruc.2004.07.001Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16563670Long-form Identifiermindat:1:5:16563670:4
GUID0
Full ReferencePalmer, Michael H., Christen, Dines (2004) An ab initio study of the structure, tautomerism and molecular properties of the C- and N-amino-1,2,4-triazoles. Journal of Molecular Structure, 705 (1) 177-187 doi:10.1016/j.molstruc.2004.07.001
Plain TextPalmer, Michael H., Christen, Dines (2004) An ab initio study of the structure, tautomerism and molecular properties of the C- and N-amino-1,2,4-triazoles. Journal of Molecular Structure, 705 (1) 177-187 doi:10.1016/j.molstruc.2004.07.001
In(2004, November) Journal of Molecular Structure Vol. 705 (1) Elsevier BV

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Palmer, Michael H, Christen, Dines (2002) The 1,2,4-triazine 14N quadrupole coupling constants, as derived from a joint study by microwave spectroscopy and ab initio calculations at the equilibrium geometry. Journal of Molecular Structure, 612 (2) 401-407 doi:10.1016/s0022-2860(02)00149-7
Palmer, Michael H., Nelson, Alistair D. (2006) The molecular properties of the halogen pseudohalides studied by both ab initio and DFT methods. Journal of Molecular Structure, 825 (1) 93-100 doi:10.1016/j.molstruc.2006.03.104
Puzzarini, Cristina, Gambi, Alberto, Cazzoli, Gabriele (2004) An ab initio study of diazirine: equilibrium structure and molecular properties. Journal of Molecular Structure, 695. 203-210 doi:10.1016/j.molstruc.2003.11.030
Palmer, Michael H., Nelson, Alistair D. (2004) The structures of the azido-, isocyanato- and isothiocyanato-derivatives of methane and silane and their derivatives. A comparison of ab initio with experimental results. Journal of Molecular Structure, 689 (1) 161-173 doi:10.1016/j.molstruc.2003.11.008
Lopes, Kelson C., Araújo, Regiane C.M.U., Rusu, Victor H., Ramos, Mozart N. (2007) An ab initio study of the molecular properties of the propyne–water hydrogen-bonded complex. Journal of Molecular Structure, 834. 258-261 doi:10.1016/j.molstruc.2006.11.029
Avakyan, V.G., Fateyev, O.V. (1992) Structure and tautomerism of C and N-nitro compounds: an ab initio MO study. Journal of Molecular Structure: THEOCHEM, 262. 39-53 doi:10.1016/0166-1280(92)85096-4
Yurdakul, Şenay, Tanrıbuyurdu, Sibel (2013) Theoretical and experimental study of solvent effects on the structure, vibrational spectra, and tautomerism of 3-amino-1,2,4-triazine. Journal of Molecular Structure, 1052. 57-66 doi:10.1016/j.molstruc.2013.08.046
Gronowski, Marcin, Kołos, Robert (2015) An ab initio study of structure, stability, and spectroscopic parameters of 5-atomic [C, C, H, N, S] isomers. Journal of Molecular Structure, 1090. 76-85 doi:10.1016/j.molstruc.2015.01.001
Palmer, Michael H., Simpson, Isobel, Wheeler, J. Ross (1981) Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations. Zeitschrift für Naturforschung A, 36 (11). 1246-1252 doi:10.1515/zna-1981-1121
Palmer, Michael H., Wheeler, J.Ross, Findlay, Robert H., Westwood, N.P.C., Lau, W.M. (1981) The molecular and electronic structure of tetrasulphurdinitride; a study by ab initio molecular orbital methods. Journal of Molecular Structure: THEOCHEM, 86. 193-195 doi:10.1016/0166-1280(81)85086-5
Jian, Fang-Fang, Zhao, Pu-Su (2004) Experimental and ab initio calculational studies on 2,3-diketo-benzopiperazine. Journal of Molecular Structure, 705 (1) 133-139 doi:10.1016/j.molstruc.2004.06.027
 
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