Abstract：
:Trinitromethyl-substituted aminotetrazoles with -NH₂, -NO₂, -N₃, and -NHC(NO₂)₃ groups were investigated at the B3LYP/6-31G(d) level of density functional theory. Their sublimation enthalpies, thermodynamic properties, and heats of formation were calculated. The thermodynamic properties of these compounds increase with temperature as well as with the number of nitro groups attached to the tetrazole ring. In addition, the detonation velocities and detonation pressures of these compounds were successfully predicted using the Kamlet-Jacobs equations. It was found that these compounds exhibit good detonation properties, and that compound G (D = 9.2 km/s, P = 38.8 GPa) has the most powerful detonation properties, which are similar to those of the well-known explosive HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine). Finally, the electronic structures and bond dissociation energies of these compounds were calculated. The BDEs of their C-NO₂ bonds were found to range from 101.9 to 125.8 kJ/mol(-1). All of these results should provide useful fundamental information for the design of novel HEDMs.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Lin H,Chen PY,Zhu SG,Zhang L,Peng XH,Li K,Li HZdoi
10.1007/s00894-013-1783-2subject
Has Abstractpub_date
2013-06-01 00:00:00pages
2413-22issue
6eissn
1610-2940issn
0948-5023journal_volume
19pub_type
杂志文章abstract：:We present a critical discussion related to the recent definition of the intrinsic reactivity index, IRI, (Tetrahedron Lett. 2013, 54, 339-342; Tetrahedron 2013, 69, 4247-4258) formulated to describe both, electrophilicity (charge acceptance) and nucleophilicity (charge donation) reactivities. We here stress that such...
journal_title：Journal of molecular modeling
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journal_title：Journal of molecular modeling
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更新日期：2019-02-27 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2018-05-31 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2014-10-01 00:00:00
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journal_title：Journal of molecular modeling
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doi：10.1007/s00894-005-0093-8
更新日期：2006-09-01 00:00:00
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更新日期：2013-12-01 00:00:00
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更新日期：2020-06-03 00:00:00
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更新日期：2012-04-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-014-2196-6
更新日期：2014-04-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-014-2301-x
更新日期：2014-06-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-008-0361-5
更新日期：2009-04-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-017-3214-2
更新日期：2017-02-01 00:00:00
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journal_title：Journal of molecular modeling
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doi：10.1007/s00894-017-3305-0
更新日期：2017-04-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-016-3029-6
更新日期：2016-07-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2011-10-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2017-02-01 00:00:00
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更新日期：2011-03-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2009-05-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2006-02-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2014-09-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2016-10-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2018-10-10 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2005-09-01 00:00:00
abstract：:B3LYP, PBE, M06-2X, B2PLYP, BN2PLYP-D, ωB97X-D, and MP2 levels of theory, in combination with the 6-311++G(d,p) and cc-pVTZ basis sets were comprehensively assessed for their ability to reproduce experimental FOX-7 structural and detonation data. ωB97X-D/cc-pVTZ, B3LYP/cc-pVTZ, and M06-2X/cc-pVTZ provided highly accur...
journal_title：Journal of molecular modeling
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更新日期：2017-09-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2013-08-01 00:00:00
