Isolated metals within Faraday cages spontaneously acquire charge at relative humidity above 50%: aluminum and chrome-plated brass become negative, stainless steel is rendered positive, and copper remains almost neutral. Isolated metal charging within shielded and grounded containers confirms that the atmosphere is an electric charge reservoir where OH(-) and H(+) ions transfer to gas-solid interfaces, producing net current. The electricity buildup dependence on humidity, or hygroelectricity, acts simultaneously but in opposition to the well-known charge dissipation due to the increase in surface conductance of solids under high humidity. Acknowledging this dual role of humidity improves the reproducibility of electrostatic experiments.
Multivicinal fluoroalkanes is an interesting group of fluorinated compounds whose synthesis have been extensively explored, but it lacks theoretical studies to support and understand experimental evidences about their geometry. This work elucidates the effects that rule multivicinal fluoroalkanes preference for helical character in extended geometries. Molecules chosen as models are all-syn and all-anti multivicinal fluorinated [a]
The decomposition of the molecular total energy in their
hyperconjugative, steric and electrostatic effects can lead to
interesting interpretations about the stereoelectronic effects that
govern their geometry and properties. In this work, we have studied
homologous series of perfluoroalkanes, perchloroalkanes,
perfluorosilanes and perchlorosilanes, and all molecules have preference
for helical geometries. According to Natural Bond Orbitals (NBO)
calculations, the silanes have their helical geometry stabilised by
hyperconjugative interactions, as well as the perfluoroalkanes. However,
it was surprisingly difficult to disclose that steric interactions are
ruling the helical geometry preference in perchloroalkanes by comparing
the NBO analysis and the Quantum Theory of Atoms ins Molecules (QTAIM).
Although perchloroalkanes have extremely intense steric interactions
between Cl lone pairs, some of them were underestimated by the NBO
analysis, which showed the opposite behaviour compared with QTAIM that
indicates steric effects as the leading forces to helical geometry
preference.
The decomposition of the molecular total energy in their hyperconjugative, steric and electrostatic effects can lead to interesting interpretations about the stereoelectronic effects that govern their geometry and properties. In this work, we have studied homologous series of perfluoroalkanes, perchloroalkanes, perfluorosilanes and perchlorosilanes, and all molecules have preference for helical geometries. According to Natural Bond Orbitals (NBO) calculations, the silanes have their helical geometry stabilized by hyperconjugative interactions, as well as the perfluoroalkanes. However, it was surprisingly difficult to disclose that steric interactions are ruling the helical geometry preference in perchloroalkanes by comparing the NBO analysis and the Quantum Theory of Atoms ins Molecules (QTAIM). Although perchloroalkanes have extremely intense steric interactions between Cl lone pairs, some of them were underestimated by the NBO analysis, which showed the opposite behavior compared with QTAIM that indicates steric effects as the leading forces to helical geometry preference.
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