[1-B10H9N2]− and [1-CB9H10]− anions: an attempt of quantum chemical calculations

Autor:	Igor B. Sivaev, Vikentii I. Bragin, Vladimir I. Bregadze
Rok vydání:	2007
Předmět:	Quantum chemical NMR spectra database Chemistry Hydride Computational chemistry Chemical shift Physics::Atomic and Molecular Clusters chemistry.chemical_element Atomic charge General Chemistry Physics::Chemical Physics Boron Basis set
Zdroj:	Russian Chemical Bulletin. 56:1918-1921
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-007-0294-7
Popis:	Comparative quantum chemical calculations of structural parameters, chemical shifts of 11B NMR spectra, and atomic charges in 10-vertex boron hydride anions [1-CB9H10]− and [1-B10H9N2]− were performed using the restricted Hartree-Fock method with the 6-31++G(D,P) basis set.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::177e94662b362fdd0f8f00280a3c0e8c https://doi.org/10.1007/s11172-007-0294-7 Zobrazit plný text záznamu Full text from SpringerLink