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- W2012121378 abstract "Ab initio LCAO MO SCF and limited CI calculations are carried out on the electronic structure of the C3H3+ ion. Two kinds of basis sets are used, namely the minimal STO’s and the minimal STO’s plus 3d orbitals on each carbon atom. With the latter basis, the equilibrium C–C distance is calculated to be 1.389 A. It is predicted that the C–C bond distance of C3H3+ is shorter than that of C6H6. The calculated C–C stretching force constant is 7.92 mdyn/A and is close to the experimental value 6.59 mdyn/A. Contour diagrams of the charge distribution of valence electrons are drawn and it is revealed that the calculated C–C bonds are bent and have two maxima in charge density. In terms of population analysis of localized MO’s, it is shown that the C–H bond in this molecule has a higher s-character than the C–H bonds in C2H4 and C6H6 and is close to an sp hybrid. This is in accord with a very large NMR coupling constant J13C–H. From CI calculations of low lying excited states, singlet σ-π* states (1A1″, 1E″, 1A2″)..." @default.
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- W2012121378 date "1979-02-01" @default.
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- W2012121378 title "<i>Ab initio</i>LCAO MO SCF CI Calculations on the Electronic Structure of the Cyclopropenyl Cation" @default.
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- W2012121378 doi "https://doi.org/10.1246/bcsj.52.334" @default.
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