COMPUTATIONAL STUDY OF THE STRUCTURE OF DINITRAMINIC ACID, HN(NO2)(2), AND THE ENERGETICS OF SOME POSSIBLE DECOMPOSITION STEPS

被引：43

作者：

POLITZER, P

SEMINARIO, JM

机构：

[1] Department of Chemistry, University of New Orleans, New Orleans

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 216卷 / 3-6期

关键词：

D O I：

10.1016/0009-2614(93)90107-C

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：

MP2/6-31G* geometric optimizations combined with non-local density functional energy calculations were used to determine the structure of dinitraminic acid, HN(NO2)(2), and the energetics of several processes that may be involved in its decomposition. These include bond cleavage and also fragmentation induced by protonation.

引用

收藏

页码：348 / 352

页数：5

相关论文

共 20 条

[1] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529

[2]

BRILL TB, 1993, COMBUST FLAME, V92, P778

[3] RELATIONSHIPS BETWEEN THE AQUEOUS ACIDITIES OF SOME CARBON, OXYGEN, AND NITROGEN ACIDS AND THE CALCULATED SURFACE LOCAL IONIZATION ENERGIES OF THEIR CONJUGATE BASES [J].

BRINCK, T ;

MURRAY, JS ;

POLITZER, P .

JOURNAL OF ORGANIC CHEMISTRY, 1991, 56 (17) :5012-5015

[4] SPUTTERED AMMONIUM DINITRAMIDE - TANDEM MASS-SPECTROMETRY OF A NEW IONIC NITRAMINE [J].

DOYLE, RJ .

ORGANIC MASS SPECTROMETRY, 1993, 28 (02) :83-91

[5] NONLOCAL DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN CALCULATIONS ON TRANSITION-STATES AND ACTIVATION-ENERGIES - APPLICATIONS TO ELEMENTARY REACTION STEPS IN ORGANIC-CHEMISTRY [J].

FAN, LY ;

ZIEGLER, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (27) :10890-10897

[6]

Frisch M. J, 1992, GAUSSIAN 92

[7] THE PERFORMANCE OF A FAMILY OF DENSITY FUNCTIONAL METHODS [J].

JOHNSON, BG ;

GILL, PMW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5612-5626

[8]

LIAS SG, 1988, J PHYS CHEM S1, V17

[9]

LIDE DR, 1990, HDB CHEM PHYSICS

[10] ON THE STRUCTURE AND THERMOCHEMISTRY OF HYDROGEN DINITRAMIDE [J].

MICHELS, HH ;

MONTGOMERY, JA .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (25) :6602-6606