. Author manuscript; available in PMC: 2016 Apr 4.

Published in final edited form as: Chem Biol Interact. 2009 Dec 23;187(1-3):177–184. doi: 10.1016/j.cbi.2009.12.018

Table 2.

Calculated P-C bond length in diEt-FAP and diEt-AP using quantum chemical methods^a

Method^b	diEt-FAP, P-C length (Å)	diEt-AP, P-C length (Å)
PM3	2.022	1.881
DFT B3LYP/3-21G	1.923	1.868
HF/3-21G	1.887	1.836

diEt-FAP = (EtO)₂P(O)C(CF₃)₂NHS(O)₂C₆H₅. diEt-AP = (EtO)₂P(O)C(CH₃)₂NHS(O)₂C₆H₅.

PM3 = parametric model 3; DFT B3LYP/3-21G = density functional theory with hybrid exchange-correlation functional B3LYP in basis set 3-21G; HF/3-21G = Hartree-Fock theory in basis set 3-21G.