期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 15, 期 38, 页码 9755-9763出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200900925
关键词
boron; carboranes; density functional calculations; iodine; natural bond orbital charges
The incorporation of iodine atoms onto the boron vertices of the o-carborane framework causes, according to spectroscopic data, a uniform increase in the acidic character of the C-c-H (C-c= cluster carbon) vertices, whereas the incorporation of methyl groups onto the boron vertices of the o-carborane framework reduces their acidity. Methyl groups when attached to boron are electron-withdrawing in boron clusters, whereas iodine atoms bonded to boron act as electron donors. This has been proven on B-methyl and B-iodinated o-carboranes with NMR spectroscopy measurements and DFT calculations of natural bond orbital (NBO) charges. which show a Cumulative buildup of positive cluster only total charge (CTC) on B-methyl o-carboranes and a cumulative buildup of negative cluster-only total charge for B-iodinated o-carboranes.
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