1981
DOI: 10.1002/cber.19811141219
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Kleine Ringe, 39: Spektroskopische Eigenschaften von Tetra‐tert‐butyltetrahedran

Abstract: Die Konstitution der Titelverbindung 1 wird zweifelsfrei aus den spektroskopischen Daten abgeleitet. Small Rings, 391)

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Cited by 27 publications
(13 citation statements)
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“…On the other hand, the present geometry optimized by CASSCF is closer to the experimental one 15 than that by DFT/B3LYP [3,14]. Furthermore, the stability of the TB-CBD, i.e., TB-CBD is more stable than TB-THD [3,13], is successfully reproduced at the CASSCF level as will be shown. The electron configuration of TB-CBD by CASSCF gives the reason why the discrepancy between the DFT calculations [3,14] and the experimental results [2,26] appears.…”
Section: 11vertical Excitation Energy Of Tb-cbdsupporting
confidence: 60%
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“…On the other hand, the present geometry optimized by CASSCF is closer to the experimental one 15 than that by DFT/B3LYP [3,14]. Furthermore, the stability of the TB-CBD, i.e., TB-CBD is more stable than TB-THD [3,13], is successfully reproduced at the CASSCF level as will be shown. The electron configuration of TB-CBD by CASSCF gives the reason why the discrepancy between the DFT calculations [3,14] and the experimental results [2,26] appears.…”
Section: 11vertical Excitation Energy Of Tb-cbdsupporting
confidence: 60%
“…In contrast to the DFT calculation [3,13], on the other hand, the present MRMP2//CASSCF calculation successfully reproduce the stability of TB-CBD. That is, TB-CBD is more stable than the TB-THD [3,13].…”
Section: Path To S 1 /S 0 CI Tetramentioning
confidence: 60%
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