On the origin of internal rotation in ammonia borane

doi:10.1007/s00894-014-2272-y

On the origin of internal rotation in ammonia borane

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On the origin of internal rotation in ammonia borane

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dc.contributor.author	Parafiniuk, Monika	pl
dc.contributor.author	Mitoraj, Mariusz [SAP11019444]	pl
dc.date.accessioned	2015-06-10T12:26:48Z
dc.date.available	2015-06-10T12:26:48Z
dc.date.issued	2014	pl
dc.identifier.issn	1610-2940	pl
dc.identifier.uri	http://ruj.uj.edu.pl/xmlui/handle/item/9250
dc.language	eng	pl
dc.rights	Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa	*
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/pl/legalcode	*
dc.title	On the origin of internal rotation in ammonia borane	pl
dc.type	JournalArticle	pl
dc.identifier.weblink	https://link.springer.com/content/pdf/10.1007%2Fs00894-014-2272-y.pdf	pl
dc.abstract.en	The internal rotation in ammonia borane (AB) was studied on the basis of natural orbitals for chemical valence (NOCV) and eigenvectors for Pauli repulsion (NOPR). We found that the total hyperconjugation stabilization (ca. 5kcalmol − 1 ), based on the charge transfer from the occupied σ (B – H) orbitals into the empty σ *(N – H), slightly favors the staggered conformation over the eclipsed one; however, the barrier to internal rotation in ammonia borane can be understood predominantly in a ‘ classical ’ way, as originating from the steric (Pauli) repulsion contributions (of the kinetic origin) that act solely between N – HandB – H bonds. Repulsion be- tween the lone pair of ammonia and the adjacent B – H bonds was found to be dominant in absolute terms; however, it does not determine the rotational barrier. Similar conclusions on the role of CH ↔ HC repulsion appeared to be valid for isoelectronic ethane.	pl
dc.subject.en	ammonia borane	pl
dc.subject.en	hyperconjugation	pl
dc.subject.en	steric repulsion	pl
dc.description.volume	20	pl
dc.description.number	6	pl
dc.identifier.doi	10.1007/s00894-014-2272-y	pl
dc.identifier.eissn	0948-5023	pl
dc.title.journal	Journal of Molecular Modeling	pl
dc.language.container	eng	pl
dc.date.accession	2018-07-12	pl
dc.affiliation	Wydział Chemii : Zakład Metod Obliczeniowych Chemii	pl
dc.subtype	Article	pl
dc.identifier.articleid	2272	pl
dc.rights.original	CC-BY; inne; ostateczna wersja wydawcy; w momencie opublikowania; 0	pl
dc.identifier.project	ROD UJ / P	pl
.pointsMNiSW	[2014 A]: 25