Research Article

DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs

Table 4

HOMO and LUMO energies (ev), polarizabilities (au), and dipole moments (D) of 9-AA 1(a–e), base pairs and isolated bases, calculated at the B3LYP/6-31G** basis set.

MoleculePolarizabilityDipole momentHOMOLUMO E (HOMO − LUMO)

1(a)241,5083,434−0,197−0,0690,128
1(b)202,8611,643−0,198−0,0700,128
1(c)350.5545,571−0,212−0,0830,129
1(d)274,2993,615−0,202−0,0750,127
1(e)298,4493,109−0,194−0,0660,128
Adenine109,8342,366−0,219−0,0180,201
Guanine120,1147,258−0,201−0,0030,198
Cytosine90,5496,838−0,219−0,0300,189
Thymine95,9174,027−0,240−0,0370,203
A-T221,2151,301−0,215−0,0320,183
G-C228,8595,446−0,190−0,0510,139