Dear Netters:
Is there anyone who has experiences on calculating atomic charges
of halogen(F, Cl ..) containing molecules? I've performed MOPAC6.0/AM1
calculations on those molecules and the results are as follows.
| Atomic Charges.
C1=O C1 0.302
| O -0.314
HC2-X C2 -0.057
| X, Cl -0.075
I expect that the clorine atom should have some more negative charges.
Isn't it(Cl -0.075) too small?
Jai
jkshin;at;radon.sait.samsung.co.kr