Nature of the interaction of paramagnetic atoms (A=4N,4P,3O,3S) with π systems and C60: A theoretical investigation of AC6H6 and endohedral fullerenes A@C60 The nature of the interaction of paramagnetic atoms A(=4N,4P,3O,3S)withπsystems andC60in theAC6H6complexes and endohedral fullerenes...
the lowest energy singlet structures determined by the BP86 method decrease monotonically as carbonyl groups are lost starting from 2.95 angstrom in (C6H6)(2)Cr-2(CO)(5) to 1.95 angstrom in (C6H6)(2)Cr-2(CO) corresponding to a steady increase in the formal bond order from one to five....
A Correlation between Bond Length and Ionic Bond Order. Application to... Dissociation Kinetics of Energy-Selected (C6H6)2Cr+ Ions: Benzene−Chromium Neutral and Ionic Bond Energies† Deuterium quadrupole coupling constants and ionic bond character in transition metal hydride complexes from 2H ...
The bond-angles for 0, coefficients for an ab-it7itio study of C6H6(34) indi- and NO2- were approximated t o 120" and 116" cates that the magnitudes for these two quantities respectively. correlate approximately (but 1701 exactly) with each other, in so far as if a coefficient C i...
A crystal retrieved from the work-up process before phase separation (vide supra) analysed to 5(C6H6)4 (data not reported). The procedure was reproduced several times; however, in one case removal of the cold solution from the freezer and brief storage at ambient temperature was necessary to...
Valence bond (VB) calculations using a double-zeta D95 basis set have been performed for borazine, B3N3H6 and for benzene, C6H6 in order to determine the relative weights of individual standard Lewis structures. In the delocalized resonance scheme of borazine, the structure ( I ) with no ...
Mild electrophilic C(sp2)-H cyclometalation of 2-phenylpyridine and N,N-dimethylbenzylamine by the chloro-bridged osmium(II) dimer [OsCl(micro-Cl)(eta6-C6H6)]2 in acetonitrile affords cyclometalated pseudotetrahedral OsII complexes [Os(C approximately N)(eta6-C6H6)(NCMe)]PF6 (C approximately...
A simple correlation between the MO bond orders and the resonance structures of a system is proposed. Para conjugation is a resonance structure with parallel arrangement of alternating attractive and repulsive bonds. The results in C5H5, C6H6 and C77+ clearly show that the para conjugation is very...
Based on the present Wiberg bond index and molecular orbital analyses, however, only quadruple metal-metal bonds are predicted for the electronic ground states of Cr-2(C6H6)(2), Mo-2(C6H6)(2), andW(2)(C6H6)(2), rather than the sextuple or even quintuple bonds, for both singlet and ...
The dual binding behavior of the metallylenes TH2 (T = Si, Ge, Sn, Pb) with some selected Lewis acids (T'H3F, T' = Si, Ge, Sn, Pb) and bases (N2, HCN, CO, and C6H6) has been investigated by using the high-level quantum chemical method. Two types ...