Synthesis, Characterization, Semiempirical and Biological Activities of Organotin(IV) Carboxylates with 4-Piperidinecarboxylic Acid

Table 9

Computed molecular descriptors of complexes 1–4.

Comp. number	1	2	3	4
HOMO energy (eV)	−9.582	−9.527	−9.510	−9.408
LUMO energy (eV)	−1.483	−1.524	−1.556	−0.387
HOMO-LUMO (eV)	8.099	8.003	7.954	9.021
Dipole moment (debye)	3.282	4.509	4.477	1.668
Global hardness (, eV)	4.049	4.001	3.977	4.510
Global softness (, eV^−1)	0.123	0.124	0.125	0.110
Chemical potential (, eV)	−5.532	−5.525	−5.533	−4.897
Electophilicity ()	3.77	3.81	3.84	2.65