Geometry and GIAO-DFT chemical shift calculations of calixarene complexes—the inclusion of carbon disulfide in p-tert-butylcalix[4]arene†
Abstract
Quantum chemical GIAO-DFT NMR calculations [B3LYP/6-311G(d,p)//RHF/6-31G(d)] of the host–guest complex p-tert-butylcalix[4]arene–carbon disulfide are in good agreement with experimental