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Adiabatic ionization potentials (AIPs) and vertical ionization potentials (VIPs) for all fluorinated, chlorinated, and chlorofluorinated ethylenes have been determined by ab initio computations. The calculated AIPs give a mean absolute deviation of 0.014 eV at G2 and 0.015 eV at G3 theories compared to experimental values. We have estimated AIPs (in eV) for AIP ((E)-CHCl=CFCl) = 9.59, AIP ((Z)-CHCl=CFCl) = 9.60, AIP (CCl2=CFCl) = 9.42, and AIP (CHF=CCl2) = 9.65. Furthermore, our calculated AIPs values of 9.58 eV for (Z)-CFCl=CFCl and 9.56 eV for (E)-CFCl=CFCl are very different from the experimental data of 10.2 eV. VIPs are calculated by Koopmans's theorem with HF methodology and by G2 and G3 theories. Koopmans's theorem fails in giving a good description of the behavior of the VIPs for fluoroethylenes. Furthermore, significant improvement in the results is observed by the mean absolute deviation from experimental data on the computed values (0.242 eV using the 6-311+G(3df,2p) basis set and 0.248 eV using the GTlarge basis set, compared with 0.049 eV at G2 and 0.045 eV at G3 theories) when orbital relaxation and changes in electronic correlation and zero-point energies are taken into account. Our estimated VIPs values calculated by G3 theory (in eV) are VIP ((E)-CHCl=CFCl) = 9.89, VIP ((Z)-CHCl=CFCl) = 9.90, VIP ((E)-CFCl=CHF)= 10.26, VIP ((Z)-CFCl=CHF) = 10.25, VIP ((E)-CFCl=CFCl) = 9.93, VIP ((Z)-CFCl=CFCl) = 9.96, VIP (CCl2=CFCl) = 9.71, VIP (CF2=CHCl) = 10.19, VIP (CHF=CCl2) = 9.96, VIP (CH2=CFCl) = 10.32, VIP ((Z)-CHCl=CHF) = 10.16, and VIP ((E)-CHCl=CHF) = 10.16. Furthermore, the variation of the VIPs and AIPs with the increase in the number of halogen atoms in the molecules presents different patterns to chloroethylenes and fluoroethylenes.

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The electronic interactions between the [Cu(opba)]2− anions (where opba is orthophenylenebis (oxamato)) and single‐wall carbon nanotubes (SWCNTs) were investigated by resonance Raman spectroscopy. The opba can form molecular magnets, and the interactions of opba with SWCNTs can produce materials with very different magnetic/electronic properties. It is observed that the electronic interaction shows a dependence on the SWCNT diameter independent of whether they are metallic or semiconducting, although the interaction is stronger for metallic tubes. The interaction also is dependent on the amount of complex that is probably adsorbed on the carbon surface of the SWCNTs. Some charge transfer can be also occurring between the metallic complex and the SWCNTs. Copyright © 2012 John Wiley & Sons, Ltd.

Study of the FeIII dinuclear metallacycle complex as a size selective adsorbent to amines with excellent capacity to adsorb ammonia.

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