CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALlX[4]ARENE: THEORETICAL STUDY USING AS INITIO METHOD
ABSTRACT Molecularstructures were optimizedfor the calix{4]areneby ab initio method at the Hartree-Focklevel of theory using LANL2DZ and 6-311G basis sets. Conformationalequilibrium of four calix{4]arene conformers are reported. The results are compared with experiment, force field, and semiempirica...
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[Yogyakarta] : Universitas Gadjah Mada
2008
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