Research Article

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

Table 2

AT, GC atomic charges* and complex with 9-AA 1(a–e).

Atom no.AT AT1(a)AT1(b)AT1(c)AT1(d)GCGC1(a)GC1(b)GC1(c)GC1(d)

C200,4790,6070,7140,3750,4730,5540,6820,5770,4910,353
N15−0,395−0,398−0,460−0,405−0,433−0,598−0,253−0,534−0,532−0,538
N21−0,975−0,996−1,002−0,924−0,9260,5000,5100,5180,5120,533
H260,4280,4320,4360,4220,4370,7420,4610,479−0,8770,390
H270,5280,5280,5300,5340,530−0,618−0,425−0,464−0,062−0,084
N4−0,790−0,829−0,744−0,783−0,776−0,892−0,912−0,870−0,976−0,931
O6−0,586−0,578−0,563−0,563−0,572−0,604−0,493−0,572−0,515−0,396
O3−0,523−0,508−0,181−0,519−0,5190,5670,5730,5940,5660,576
H250,2240,2350,2810,2350,2230,5170,5260,5190,5690,542
H100,5280,5260,5250,5290,5290,4200,4210,4970,4610,511
C20,7760.7190,2820,7650,7700,4110,4160,4070,4140,416

Mulliken charges calculated at the B3LYP/6-31G* basis set.