COMPUTATIONAL INVESTIGATIONON THE STRUCTUREAND NMRCHEMICAL SHIFTS OF ENDO-CONE[CS2(p-METHYLCALlX[4]ARENE)]COMPLEX
ABSTRACT The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene))complex have been computationally investigated using 810+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio NMR chemical shift calculations for a...
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[Yogyakarta] : Universitas Gadjah Mada
2008
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