Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН
Лаборатория изучения механизмов органических реакций
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Conformational analysis and relative stability of α- and β-carbocations
Methods: MM (Marvin+Vconf) — RM1 (MOPAC2009) — DFT (PRIRODA).Energy (without ZPE) and geometry DFT/PBE/L1 (cc-pVDZ) (PRIRODA program).
R = Ph, p-C6H4Me, p-C6H4OMe, p-C6H4O+HMe, p-C6H4F, m-C6H4F, p-C6H4Cl, p-C6H4CF3, C6F5,
CH=CH2, CMe=CH2, cis-CMe=CHMe, trans-CMe=CHMe, cyclopropyl, C≡CH,
H, Et, CH2Cl, CHCl2, Cl, OMe, O+HMe, OH, NO2
R = p-C6H4Me, p-C6H4OMe, p-C6H4F, m-C6H4F, p-C6H4Cl, p-C6H4CF3, C6F5
© Журнал органической химии
© Russian Journal of Organic Chemistry