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- W2063122103 abstract "We have compared CNDO/2 and ab initio STO—3G calculations for furan and thiophene with and without the inclusion of 3d-orbitals on oxygen and on sulphur. Comparison of localized molecular orbitals indicates that d-orbital participation is over-estimated within the CNDO/2 approximation, although trends are reflected correctly. Enhanced aromaticity of thiophene compared to furan is primarily due to the delocalization of C2C3 π-bonds to the vacant d-orbitals of sulphur. On the other hand, d-orbitals are unimportant in describing σ-bonds. Energies of canonical molecular orbitals, as obtained with the CNDO/2 and ab initio STO—3G* methods and divided into separate σ and π groups, run parallel with each other within both groups." @default.
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- W2063122103 date "1981-11-01" @default.
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- W2063122103 title "d-orbital participation in bonding in thiophene: Comparison of CNDO/2 and ab initio results" @default.
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- W2063122103 doi "https://doi.org/10.1016/0166-1280(81)85023-3" @default.
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