The effects of substituent position and orientation on the structures and dipole moments of the cyanocyclohexanes using density functional theory calculations
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DOI: 10.1016/j.comptc.2019.112622
Abstract: Abstract The effects of position and orientation (axial/equatorial) on the structures and dipole moments of all possible cyano-substituted cyclohexanes were examined using B3LYP/6-311++G**. All optimized molecules exhibited the chair conformation; molecules exhibiting dipole moments ≥6.00… read more here.
Keywords: dipole moments; position orientation; structures dipole; substituent position ... See more keywords