Conformational preference of 2,5-disubstituted phosphacymantrenes evidenced by the data of quantum chemical calculations and topology analysis of electron density View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2012-12

AUTHORS

A. F. Smol’yakov, F. M. Dolgushin, M. Yu. Antipin

ABSTRACT

Quantum chemical calculations and topological analysis of the electron density distribution r(r) were performed in the framework of the “Atoms in molecules” theory for a series of 22,5-substituted phosphacymantrene derivatives. The electronic structure of the cyclic π-ligand caused by the donor-acceptor properties of the substituents determines the preferential orientation of the Mn(CO)3 fragment relative to the heterocycle. The change in the number of bond paths between the Mn atom and heterocycle affects “fine” changes in the character of the M-π-interaction, depending on the nature of the substituents and orientation of the carbonyl groups. More... »

PAGES

2204-2211

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-012-0313-1

DOI

http://dx.doi.org/10.1007/s11172-012-0313-1

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https://app.dimensions.ai/details/publication/pub.1003265742


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