Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs)
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DOI: 10.1007/s00894-018-3904-4
Abstract: A series of derivatives of pyridine were designed through substituting hydrogen atoms by nitro groups systematically. By using the density functional theory at B3PW91/6-311++G(d,p)//MP2/311++G(d,p) level, heats of formation, bond orders, and bond dissociation energies were… read more here.
Keywords: high energy; calculations nitro; density; theoretical calculations ... See more keywords