Odd-number cyclo[n]carbons sustaining alternating aromaticity

Odd-number cyclo[n]carbons sustaining alternating aromaticity

Cyclo[n]carbons (n = 5, 7, 9,..., 29) composed from an odd number of carbon atoms are studied computationally at density functional theory (DFT) and ab initio complete active space self-consistent field (CASSCF) levels of theory to get insight into their electronic structure and aromaticity. DFT cal...

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Bibliographic Details
Published in:The Journal of Physical Chemistry A Vol. 126, № 16. P. 2445-2452
Other Authors: Baryshnikov, Gleb V., Valiev, Rashid R., Valiulina, Lenara I., Kurtsevich, Alexandr E., Kurtén, Theo, Sundholm, Dage, Pittelkow, Michael, Zhang, Jinglai, Ågren, Hans
Format: Article
Language:English
Subjects:
циклоуглероды
теория функционала плотности
электронная структура
ароматичность
статьи в журналах
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