Ab initio calculation for isomerization reaction kinetics of nitrobenzene isomers
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DOI: 10.1016/j.cplett.2018.11.038
Abstract: Abstract The potential energy surface (PES) of nitrobenzene isomers has been built by CCSD(T)/CBS methods. The geometries of isomers and transition states (TSs) are optimized at BHANDHLYP/6-311++G (d, p) level. Sixteen isomers and fifteen isomerization… read more here.
Keywords: calculation isomerization; isomerization reactions; isomerization reaction; initio calculation ... See more keywords