The interaction of 2,6-dichlorobenzylidene-2,4-dichloroaniline (2,6-DBDA) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2,4-DBDA) with single-walled carbon nanotube: A DFT study

•The adsorption of 2,6-DBDA and 2,4-DBDA molecules over the carbon nanotube were studied.•The electronic properties of these molecules over the carbon nanotube is slightly changed.•Mulliken population charge analysis and dipole moment were studied.

The electronic structure and adsorption properties of the 2,6-dichlorobenzylidene-2,4-dichloroaniline (2,6-DBDA) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2,4-DBDA) over the surface of single-walled carbon nanotube (SWCNT) were theoretically investigated in the gas phase using the B3LYP/6-311G** method at the level of density functional theory (DFT) calculations. It was found that the adsorption behavior of the 2,6-DBDA and 2,4-DBDA molecules over the perfect (6, 0) carbon nanotube is electrostatic in nature. In comparison of two molecules, the 2,6-DBDA has stronger adsorption on the carbon nanotube than that of the 2,4-DBDA. Our calculations reveal a low sensitivity and weak adsorption between the two molecules and the carbon nanotube.