期刊
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
卷 49, 期 7, 页码 968-973出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S1070428013070026
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The mechanisms of the reactions of methyl isocyanate with phenol monomer and linear dimer were studied at the B3LYP/6-311++G(df,p) level of theory, and the results were compared with those obtained for the reactions with methanol associates. All the examined reactions involve asymmetric concerted transition states. The addition of phenol is electrophilic, whereas the addition of methanol is nucleophilic. The formation of H-complexes with phenol and methanol molecules increases not only electron-donating power but also gasphase acidity and basicity.
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