Abstract

Roghieh Tarlani Bashiz*, and  Elham Shabanzadeh

DOI : http://dx.doi.org/10.13005/ojc/310465

Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) and HF method for CNT-Calixarene complexes have been carried out to study structural stability. The geometry of the Calixarene has been optimized at DFT methods such as M062x B3LYP and HF methods with 6-31G, 6-31G*and 6-31G** basis sets. According to GIAO method, NMR parameters have been evaluated. The Gaussian quantum chemical package is used for all calculations. The gauge including atomic orbital (GIAO) approach was applied for chemical shielding calculations for an isolated calix aren and a complex of Calix-SWCNTs.

Density; Investigation; Effects; ) SWCNTs Calixarene

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