New potential high energy materials: High-level calculations on the properties of aminonitromethanes

被引：8

作者：

Mathews, Kelly Y. ^{[1
]}

Ball, David W. ^{[1
]}

机构：

[1] Cleveland State Univ, Dept Chem, Cleveland, OH 44115 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 868卷 / 1-3期

关键词：

G2; calculations; G3; Aminonitromethane; Diaminodinitromethane;

D O I：

10.1016/j.theochem.2008.08.011

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this study, we explore the possibility that methane substituted with one or two amino and nitro groups might act as high energy materials. G2 and G3 calculations were performed to determine optimized geometries, vibrational frequencies and spectra, enthalpies of formation, and enthalpies of combustion or decomposition of aminonitromethane and diaminodinitromethane. (C) 2008 Elsevier B.V. All rights reserved,

引用

页码：78 / 81

页数：4

共 15 条

[1]

[Anonymous], 2004, GAUSSIAN03 REVISION

[2]

[Anonymous], CHEM EXPLOSIVES

[3] Advances in science and technology of modern energetic materials: An overview [J].

Badgujar, D. M. ;

Talawar, M. B. ;

Asthana, S. N. ;

Mahulikar, P. P. .

JOURNAL OF HAZARDOUS MATERIALS, 2008, 151 (2-3) :289-305

[4] 1,1-diamino-2,2-dinitroethylene:: a novel energetic material with infinite layers in two dimensions [J].

Bemm, U ;

Östmark, H .

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1998, 54 :1997-1999

[5] Gaussian-3 (G3) theory for molecules containing first and second-row atoms [J].

Curtiss, LA ;

Raghavachari, K ;

Redfern, PC ;

Rassolov, V ;

Pople, JA .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (18) :7764-7776

[6] GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230

[7]

Dennington R., 2008, GAUSSVIEW VERSION 5

[8]

GORELSKY SI, 2008, SWIZARD PROGRAM

[9] Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene [J].

Latypov, NV ;

Bergman, J ;

Langlet, A ;

Wellmar, U ;

Bemm, U .

TETRAHEDRON, 1998, 54 (38) :11525-11536

[10]

LEROY G, 1989, J MOL STRUC-THEOCHEM, V56, P251, DOI 10.1016/0166-1280(89)85165-6

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