Comparisons of the structure, stability and electron distribution of nitrobenzenes and nitro-sym-triazines

Conference · Wed Jan 01 04:00:00 EST 1986

OSTI ID:5424908

Ritchie, J P

Nitrobenzenes are a well known class of stable organic compounds. Nitro-sym-triazines are not known, although other substituted triazines are very well known. To investigate what properties the nitrotriazines might have, should they be synthesized, we performed molecular orbital calculations for nitrotriazine (NTZ), dinitrotriazine (DNTZ), and trinitrotriazine (TNTZ). Nitrobenzenes with analogous nitrogroup substitution were also studied to provide a check on the calculations. In particular, nitrobenzene (NB), 1,3-dinitrobenzene (DNB), and 1,3,5-trinitrobenzene (TNB) were studied. 17 figs., 5 tabs.

• Research Organization: Los Alamos National Lab., NM (USA)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 5424908
• Report Number(s): LA-UR-86-2271; CONF-8606165-2; ON: DE86013861
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
AZINES
DATA
ELECTRON DENSITY
ENTHALPY
EXPERIMENTAL DATA
FORMATION HEAT
HETEROCYCLIC COMPOUNDS
INFORMATION
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NITRO COMPOUNDS
NITROBENZENE
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PHYSICAL PROPERTIES
REACTION HEAT
THERMODYNAMIC PROPERTIES
TRIAZINES