Quantum-chemical study of the electronic structure of adamantane and the 1-adamantyl cation, anion, and radical View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1989-05

AUTHORS

A. G. Yurchenko, V. V. Lobanov, T. V. Fedorenko, V. A. Topchii, A. G. Zhukov

ABSTRACT

The spatial and electronic structures of the adamantane molecule (AdH), the 1-adamantyl radical (1-Ad.), the 1-adamantyl cation (1-AD+), and the 1-adamantyl anion (1-Ad−) have been calculated by the SCF-MO-LCAO method in the all-valence-electron MINDO approximation. The calculated heats of formation attest to the fact that the homolytic cleavage of the C-H bond is energetically most advantageous in the gaseous phase or in nonpolar inert solvents. The formation of a 1-Ad−, H+ pair is associated with the largest expenditure of energy due to the large ionization potential of the hydrogen atom. More... »

PAGES

331-334

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf01299015

DOI

http://dx.doi.org/10.1007/bf01299015

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1017260623


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