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• W2064759519 abstract "The singlet–triplet energy difference in para-, meta-, and ortho-xylylenes is studied as the interaction of two radical centers through the benzene ring. An SCF perturbative procedure adapted to open-shell systems leads to two benzyl-like nonbonding molecular orbitals (NBMOS) and to benzene-like occupied and vacant MOS whatever the xylylene isomer. The superposition of these NBMOS in para-, meta-, and ortho-positions and their interaction with the benzene-like MOS lead, at the configuration interaction level, to the following results: The exchange energy (which favors the triplet state) and the charge transfer energy (which favors the singlet state) are important only in the meta-xylylene; the dynamic (or double) spin polarization favors the triplet in meta and the singlet in para and ortho-isomers; the super-exchange energy (which favors the singlet) is important only in para- and ortho-isomers. The above results are independent of the chosen geometry." @default.
• W2064759519 created "2016-06-24" @default.
• W2064759519 creator A5011737337 @default.
• W2064759519 date "1984-02-01" @default.
• W2064759519 modified "2023-09-30" @default.
• W2064759519 title "AnalyticalMO study of the singlet-triplet coupling in xylylenes" @default.
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• W2064759519 doi "https://doi.org/10.1002/qua.560250203" @default.
• W2064759519 hasPublicationYear "1984" @default.
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