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Results show that there are evident LP(N or O; LP=lone pair)\u2192\u03c3*(N\uf8ffH) orbital interactions related to O\u22c5\u22c5\u22c5H\uf8ffN or N\u22c5\u22c5\u22c5H\uf8ffN hydrogen bonds. Quantum theory of atoms in molecules (QTAIM) was applied to characterize the intramolecular hydrogen bonds. For the guanidinium salts studied, the intramolecular hydrogen bonds are associated with a seven\u2010 or eight\u2010membered pseudo\u2010ring. The guanylurea cation is more helpful for improving the thermal stabilities of the ionic salts than other guanidinium cations. The contributions of different substituents on the triazine ring to the thermal stability increase in the order of \uf8ffNO<jats:sub>2<\/jats:sub>&lt;\uf8ffNF<jats:sub>2<\/jats:sub>&lt;\uf8ffN<jats:sub>3<\/jats:sub> (\uf8ffONO<jats:sub>2<\/jats:sub>)&lt;\uf8ffNH<jats:sub>2<\/jats:sub>. Energy decomposition analysis shows that the salts are stable owing to electrostatic and orbital interactions between the ions, whereas the dispersion energy has very small contributions. Moreover, the salts exhibit relatively high densities in the range of 1.62\u20131.89\u2005g\u2009cm<jats:sup>\u22123<\/jats:sup>. The detonation velocities and pressures lie in the range of 6.49\u20138.85\u2005km\u2009s<jats:sup>\u22121<\/jats:sup> and 17.79\u201335.59\u2005GPa, respectively, which makes most of them promising explosives.<\/jats:p>","DOI":"10.1002\/asia.201200450","type":"journal-article","created":{"date-parts":[[2012,9,3]],"date-time":"2012-09-03T10:16:14Z","timestamp":1346667374000},"page":"2577-2591","source":"Crossref","is-referenced-by-count":19,"title":["Hydrogen\u2010Bonding Interactions and Properties of Energetic Nitroamino[1,3,5]triazine\u2010Based Guanidinium Salts: DFT\u2010D and QTAIM Studies"],"prefix":"10.1002","volume":"7","author":[{"given":"Fang","family":"Wang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hongchen","family":"Du","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hui","family":"Liu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xuedong","family":"Gong","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2012,9,3]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1021\/ic048890x"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2005.07.086"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja1055033"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201102901"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200504236"},{"key":"e_1_2_6_5_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200504236"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2008.10.014"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja042596m"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201002363"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.200800160"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.200602647"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200601860"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1039\/b608214a"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200800238"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200800340"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.200800228"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/ic800353y"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2007.05.001"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-4087(200112)26:6<278::AID-PREP278>3.0.CO;2-H"},{"key":"e_1_2_6_19_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20495"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1039\/b612585a"},{"key":"e_1_2_6_21_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr00005a013"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1676210"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00551551"},{"key":"e_1_2_6_24_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF02401406"},{"key":"e_1_2_6_25_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp062759o"},{"key":"e_1_2_6_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp103047p"},{"key":"e_1_2_6_27_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp064997p"},{"key":"e_1_2_6_28_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp2056859"},{"key":"e_1_2_6_29_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2004.08.022"},{"key":"e_1_2_6_30_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja020676p"},{"key":"e_1_2_6_31_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(99)00189-7"},{"key":"e_1_2_6_32_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp993984r"},{"key":"e_1_2_6_33_2","unstructured":"Gaussian\u200509 Revision A.02 M.\u2005J. 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