The latter, contrary to the unsubstituted vinyl cation, is slightly (4.5 掳) bent away from fluorine at the electron deficient centre.doi:10.1007/BF00547786Imre G. CsizmadiaVittorio LucchiniGiorgio ModenaSpringer-VerlagTheoretica Chimica ActaI. D. Csizmadia, V. Lucchini, and G. Modena, “Quantum...
Except for two adsorbents having a coordinatively unsaturated site (CUS) for IITKGP-25 and ionic liquid for JCM-1, the C2H2 adsorption site generally forms a weak hydrogen bonding type interaction between the hydrogen of C2H2 and electron-rich sites (oxygen, fluorine, and/or aromatic ligand) ...
The calculations were performed with the double zeta plus double polarization (DZ2P), triple zeta plus polarization (TZP) and triple zeta plus double polarization (TZ2P) basis sets, including electron correlation at the second-order Moller-Plesset (MP2) level, and basis set superposition error ...
The near-icosahedral geometry of the B10C2 unit exists in B10Cl8H2C2H2. The C-C bond distance of 1.67 ± 0.02 Å. can be predicted from proportional distribution of the thirteen electron pairs among the thirty icosahedral edges. Chlorine substitution has occurred at all B atoms except those...
For the MOFs with open metal site, the ethylene can easily bind to it, leading to highly selective uptake of ethylene over ethane, due to the electrostatic interaction between the π-electron in ethylene and the positive charge in open metal sites36,40,41,42,43,44, such as, HKUST-144, ...
Both metal-acetylene and metal-vinylidene isomers can be distinguished by 13C electron spin resonance spectrometry.doi:10.1080/00268979200102871Minh Tho NguyenTae-Kyu HaMegumu YoshimineTaylor & Francis GroupMolecular Physics
The adsorption of hydrogen, ethylene, acetylene, cyclohexane and benzene was studied on both the (111) and stepped [6(111) × (100)] crystal surfaces of iridium. The techniques used were low energy electron diffraction, Auger electron sp... B.E,Nieuwenhuys,and,... - 《Surface Science》...
As for H2 adsorption, the total DOS of the adsorption system does not change distinctly near the Fermi level in the IG and GeG system. Thus, the introduction of H2 molecules has little effect on electron properties of intrinsic graphene and Ge-graphene. As the TDOS of CrG depicted in ...