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- W1996803022 endingPage "3415" @default.
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- W1996803022 abstract "A systematic MO-theoretical description of electronic structures of tricentric bisdesmiphiles in the ground state is presented in response to contradictory arguments on the biradical character of the species by Huisgen, Firestone, and others. The approximately spin-projected but size-consistent (AP) UHF and UMP methods remedy artifact arising from the spin contamination effect involved in the singlet UHF and UMP wavefunctions, giving reasonable a different-orbitals-for-different-spins (DODS) MO description for oxygenated dipoles such as O3 and CH2OO and 1,3-biradicals without octet stabilization such as OCH2O and CH2CH2CH2. The RHF method provides well-accepted MO description for diszonimum and nitrilium betaines having little biradical character, and the RMP method works well even for species with weak biradical character. They are successfully applied to calculating relative energies between nonradical ring- and biradical open-forms of tricentric species, singlet–triplet energy gaps of tricentric biradi..." @default.
- W1996803022 created "2016-06-24" @default.
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- W1996803022 date "1996-12-01" @default.
- W1996803022 modified "2023-09-25" @default.
- W1996803022 title "MO-Theoretical Description of Electronic Structures of Tricentric Bisdesmiphiles in the Ground and Excited States" @default.
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- W1996803022 doi "https://doi.org/10.1246/bcsj.69.3395" @default.
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