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• W1567505850 abstract "Multireference and multistate perturbation theory at second order (MC-QDPT2) based on a CASSCF wavefunction was used to study the electronic spectra of three nitrile ylides: CH3CNCH2, CH3CNCHCl and CH3CNCCl2. These ylides, which have an allene-like structure, present two characteristic transitions of n→π∗ type with λmax>200 nm. The longer-wavelength absorption has low intensity, while the shorter-wavelength absorption has a relatively strong intensity. These absorptions are predicted to occur at 312 and 272 nm (CH3CNCH2), 356 and 283 nm (CH3CNCHCl), and 377 and 305 nm (CH3CNCCl2)." @default.
• W1567505850 created "2016-06-24" @default.
• W1567505850 creator A5069253483 @default.
• W1567505850 date "2000-02-01" @default.
• W1567505850 modified "2023-09-23" @default.
• W1567505850 title "Electronic spectra of the nitrile ylides: an ab initio multiconfigurational second-order quasidegenerate perturbation theory study" @default.
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• W1567505850 doi "https://doi.org/10.1016/s0009-2614(00)00010-5" @default.
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