التفاصيل البيبلوغرافية
| العنوان: |
Investigation of the Electronic Structure of Alkyl Allyl Radicals. |
| المؤلفون: |
Chernova, E. M.1,2 chernova_elena_m@mail.ru, Sitnikov, V. N.1,2, Turovtsev, V. V.1,2, Orlov, Yu. D.1,2 |
| المصدر: |
Journal of Structural Chemistry. Nov2018, Vol. 59 Issue 6, p1265-1270. 6p. |
| مصطلحات موضوعية: |
*ELECTRONIC structure, *ELECTRON density, *DENSITY functional theory, *QUANTUM mechanics, *X-ray diffraction |
| مستخلص: |
The electronic structure of the homologous series of CH3(CH2)nCHCHCH2 (n = 0÷5) allyl all radicals is studied. The obtained spin density distribution is used to determine the fragment serving as the radical center. The delocalization of spin density over the basin of the radical center is shown to be responsible for two free valencies associated with two classical canonical structures (the conjugated fragment). The conjugation phenomenon is studied and electronic parameters are determined for the "standard" conjugated fragment CHCHCH2. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
Academic Search Index |
