摘要
Five fully optimized structures of complexes between aza-calix[6]arene host monomers(Ma~Me) and complexes(a~e) have been obtained at the B3LYP/6-31G(d) level.Natural bond orbital(NBO) analysis was performed to reveal the origin of the interaction.The intermolecular interaction energy was evaluated with basis set superposition error correction(BSSE) and zero point energy correction(ZPEC).The B3LYP/6-31G(d) calculations on the five complexes have shown that the greatest interaction(–13.98 kJ/mol) is found in the complex between HMX and hexa-aza-calix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine.The results have indicated that intermolecular interaction energies of aza-calix[6]arenes with substituted group are stronger than those without substituted group,and those with amido are greater than with nitryl.Thus,hexa-azacalix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine is rather equal to eliminate HMX from explosive waste water.
Five fully optimized structures of complexes between aza-calix[6]arene host monomers(Ma~Me) and complexes(a~e) have been obtained at the B3LYP/6-31G(d) level.Natural bond orbital(NBO) analysis was performed to reveal the origin of the interaction.The intermolecular interaction energy was evaluated with basis set superposition error correction(BSSE) and zero point energy correction(ZPEC).The B3LYP/6-31G(d) calculations on the five complexes have shown that the greatest interaction(–13.98 kJ/mol) is found in the complex between HMX and hexa-aza-calix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine.The results have indicated that intermolecular interaction energies of aza-calix[6]arenes with substituted group are stronger than those without substituted group,and those with amido are greater than with nitryl.Thus,hexa-azacalix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine is rather equal to eliminate HMX from explosive waste water.