Molecular Orbital Calculations on Sulfonamide Molecules
作者： E.C. Foernzler , A.N. Martin
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摘要: The LCAO-MO method has been used to compute the electronic characteristics for a series of 50 sulfonamide derivatives. results calculations have compared with experimental parameters through correlation pKa. For those compounds where substituent R group was an alternate ring, pKa and charge at ionizing (N1) nitrogen atom considered significant. However, it necessary classify by type group, plotting each class separately. simple Huckel MO treatment inadequate molecules attached N1 nonalternate ring or straight chain.
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