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Alpha shift correlation (ASC) method. Sensitivity of B-11 NMR shifts to halogen substitution in the ten-vertex nido and arachno series of boron clusters. Linear behavior of NMR effects
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SYSNO ASEP 0483706 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Alpha shift correlation (ASC) method. Sensitivity of B-11 NMR shifts to halogen substitution in the ten-vertex nido and arachno series of boron clusters. Linear behavior of NMR effects Tvůrce(i) Štíbr, Bohumil (UACH-T) RID, SAI, ORCID Zdroj.dok. Inorganica chimica acta. - : Elsevier - ISSN 0020-1693
Roč. 471, FEB (2018), s. 615-619Poč.str. 5 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova Boranes ; Dicarbaboranes ; NMR shifts- B NMR correlation 11 ; Sensitivity factors ; Substitution effects Vědní obor RIV CA - Anorganická chemie Obor OECD Inorganic and nuclear chemistry CEP GA16-01618S GA ČR - Grantová agentura ČR Institucionální podpora UACH-T - RVO:61388980 UT WOS 000419826000078 EID SCOPUS 85037646135 DOI 10.1016/j.ica.2017.11.040 Anotace ASC method is applied to all the known monohalogeno derivatives of the 10-vertex nido and arachno series, specifically to those of nido-B10H14 (1), nido-5,6-C2B8H12 (2), [nido-5,6-C2B8H11] (2), and arachno-6,9-C2B8H14 (3). This graphical method confirmed a simple linear correlation between the universal aref shifts and Delta delta(B-11) shifts induced in unsubstituted (u) (beta, gamma, and antipodal = A), positions of individual clusters: Delta delta(B-11) = k. alpha(ref) (where Delta delta= delta(s) - delta(p) and symbols s and p relate to the substituted and parent derivative, respectively, k = correlation slope). The g factor (g = gradient = k center dot 10(2)) then reflects the sensitivity of a given cage position to halogen changes at the substituted B-vertex. The linearity is likewise preserved for the substituted alpha-sites, but only for heavier halogens (Cl, Br, and I). Individual cluster types sharply differ in g values for specific cage positions. The sensitivity of B-11 NMR shifts to halogen changes is descending in the order: alpha >> over-mu > trans (T) > A > beta >= gamma for all the compounds investigated. Pracoviště Ústav anorganické chemie Kontakt Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Rok sběru 2019
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