Structural and electronic parameters of some cyclic nitramines

Journal Article · Thu Sep 10 04:00:00 EDT 1987 · Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00955829· OSTI ID:5277520

Zhitomirskaya, N G; Eremenko, L T; Golovina, N I; Atovmyan, L O

X-ray diffraction structural analyses were repeated for 1,3,3,5,7,7-hexanitro-1,5-diazacyclooctane and the ..beta.. form of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane. The electronic structure of three cyclic nitramines was studied and the distribution of intermolecular contacts was analyzed for their crystals. The total charges on the nitro groups atoms in the molecules studied differ. The molecular packing in the crystals and, thus, their density depend significantly on the electronic parameters of the individual molecules.

• Research Organization: Institute of Chemical Physics, Chernogolovka (USSR)
• OSTI ID: 5277520
• Journal Information: Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States), Journal Name: Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States) Vol. 36:3; ISSN BACCA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602 -- Other Materials-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
AMINES
ATOMIC MODELS
C CODES
CHARGE DISTRIBUTION
COHERENT SCATTERING
COMPUTER CODES
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
COULOMB FIELD
CRYSTAL STRUCTURE
DIFFRACTION
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
ELECTROSTATICS
HYDROCARBONS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR STRUCTURE
NITRO COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
QUANTUM MECHANICS
SCATTERING
SIMULATION
X-RAY DIFFRACTION