Ab Initio Studies on Proton Affinities of Substituted Thiazoles

1995

Molecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles is performed with the aid of MNDO and ab initio calculations. The proton affinities are calculated at the 6-31G and 6-31G basis set for the optimized geometry. The proton affinities are also studied for various substituted thiazoles with the electron-donating and electron-withdrawing groups to estimate substituent effect on the proton affinity of thiazoles. It is found that the thiazole with nitrogen atom aligned inward to the DNA minor groove exhibit higher proton affinity and electron-donating substituents increase the proton affinity of thiazoles.ĀȀꃏ�⨀缾ĀȀ會ĀȀ�⨀ꖓĀĀȀ會ĀȀ僐�⨀聥ꖓĀĀȀ會ĀȀ꣐�⨀聐缾ĀȀ會ĀȀN�⨀ၑ缾ĀȀ會ĀȀ壑�⨀ꁑ缾ᨀĀꀏ會Āꀏ냑�⨀⡒缾᐀Āꀏ會Āꀏ࣒�⨀끒缾ᰀĀꀏ會Āꀏ惒�⨀ꁩꖓȀĀꀏ會Āꀏ룒�⨀⡪ꖓሀĀꀏ會Āꀏდ�⨀ᤐ돀삺�⨀塨�⨀飣�⨀돐룣�⨀偠잖⨀샣�⨀줏덐탣�⨀젏ꠏܞȌ蠀ᥲ⴯Molecua及컲ࡔȏᰗۊںMolecular electrostatic potential (MEP) of the thiazole, relevant to the binding of lexitroposin that contains thiazole ring to the base pair of minor groove of DNA is obtained from the results of ab initio calculation. The geometry optimization for the two possible conformations of protonated thiazoles

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