The effects of substituent position and orientation on the structures and dipole moments of the cyanocyclohexanes using density functional theory calculations
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
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
The influence of substituent position on the excited state dynamics operating in 4-, 5- and 6-hydroxyindole
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136870
Abstract: Abstract Ultrafast time-resolved ion yield spectroscopy using 286 nm excitation reveals more than an order of magnitude difference between the S1(ππ*) excited state lifetimes of several monohydroxyindole (HI) species (4-HI read more here.
Keywords: state; excited state; state dynamics; position excited ... See more keywords
Substituent position effect on the crystal structures of N-phenyl-2-phthalimidoethanesulfonamide derivatives.
Sign Up to like & getrecommendations! Published in 2018 at "Acta crystallographica. Section C, Structural chemistry"
DOI: 10.1107/s2053229617017442
Abstract: In order to determine the impact of different substituents and their positions on intermolecular interactions and ultimately on the crystal packing, unsubstituted N-phenyl-2-phthalimidoethanesulfonamide, C16H14N2O4S, (I), and the N-(4-nitrophenyl)-, C16H13N3O6S, (II), N-(4-methoxyphenyl)-, C16H16N3O6S, (III), and N-(2-ethylphenyl)-,… read more here.
Keywords: phenyl phthalimidoethanesulfonamide; position effect; intermolecular hydrogen; effect crystal ... See more keywords