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Korlyukov AA, Lyssenko KA, Antipin MY, et al. Experimental and theoretical study of the transannular intramolecular interaction and cage effect in the atrane framework of boratrane and 1-methylsilatrane. Inorg Chem. 2002;41(20):5043-51doi: 10.1021/ic010842e.
Korlyukov, A. A., Lyssenko, K. A., Antipin, M. Y., Kirin, V. N., Chernyshev, E. A., & Knyazev, S. P. (2002). Experimental and theoretical study of the transannular intramolecular interaction and cage effect in the atrane framework of boratrane and 1-methylsilatrane. Inorganic chemistry, 41(20), 5043-51. https://doi.org/10.1021/ic010842e
Korlyukov, Alexander A, et al. "Experimental and theoretical study of the transannular intramolecular interaction and cage effect in the atrane framework of boratrane and 1-methylsilatrane." Inorganic chemistry vol. 41,20 (2002): 5043-51. doi: https://doi.org/10.1021/ic010842e
Korlyukov AA, Lyssenko KA, Antipin MY, Kirin VN, Chernyshev EA, Knyazev SP. Experimental and theoretical study of the transannular intramolecular interaction and cage effect in the atrane framework of boratrane and 1-methylsilatrane. Inorg Chem. 2002 Oct 07;41(20):5043-51. doi: 10.1021/ic010842e. PMID: 12354036.
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Inorg Chem. 2002 Oct 07;41(20):5043-51. doi: 10.1021/ic010842e.

Experimental and theoretical study of the transannular intramolecular interaction and cage effect in the atrane framework of boratrane and 1-methylsilatrane.

Inorganic chemistry

Alexander A Korlyukov, Konstantin A Lyssenko, Mikhail Yu Antipin, Valerii N Kirin, Eugenii A Chernyshev, Sergei P Knyazev

Affiliations

  1. A. N. Nesmeyanov Institute of Organoelement Compounds (INEOS) of the Russian Academy of Sciences, 28 Vavilov St., B-334, 119991 Moscow, Russian Federation. [email protected]

PMID: 12354036 DOI: 10.1021/ic010842e

Abstract

On the basis of the high-resolution single-crystal X-ray diffraction data and theoretical B3LYP/6-311+G(d) and B3LYP/cc-pVDZ calculations, the electron density distribution in boratrane and 1-methylsilatrane has been investigated. The B-N bond in the boratrane molecule was found to correspond to the "shared" (covalent) interatomic interaction in terms of Bader's "atoms in molecules" (AIM) theory. On the contrary, the Si...N bond in 1-methylsilatrane and B-N bond in a series of some acyclic donor-acceptor boron complexes and other boratrane derivatives correspond to interaction of an "intermediate" type. Such character of the B-N bond is caused by an influence of the atrane "cage effect". The influence of this effect results in deformation of the boron atom and displacement of the bond critical point (3,-1) to the region of the electron lone pair of the nitrogen atom. This changes the type of the interatomic interaction in comparison to other compounds investigated and explains high hydrolytic stability of boratrane as well as silatranes and germatranes.

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