Premium
Strained‐Ring Compounds Containing Nitro Groups as Potential Explosive Materials
Author(s) -
Seok Won K.
Publication year - 2016
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.10927
Subject(s) - pentane , nitro , explosive material , detonation , ring (chemistry) , bicyclic molecule , computational chemistry , chemistry , density functional theory , symmetry (geometry) , crystallography , stereochemistry , organic chemistry , geometry , mathematics , alkyl
The molecular structures of spiro[2,2]pentane, bicyclo[1,1,1]pentane, and their nitro‐substituted compounds were fully optimized without symmetry constraints at HF/6‐31G* level of theory. A bisected conformation with respect to the ring in the spiro[2,2]pentane and its derivatives is preferred with a C2 symmetric structure. However highly strained bicyclo[1,1,1]pentane and its series of nitro‐substituted compounds show close proximity of nonbonded bridge head carbons. In search for new explosive materials, energetic properties and density were investigated using semi‐empirical PM3 calculations and the modified CBS‐4M level of theory based on molecular geometries. The detonation parameters were also computed using the EXPLO5 software.