. Author manuscript; available in PMC: 2008 Oct 27.

Published in final edited form as: J Chem Theory Comput. 2007;3(6):1878–1889. doi: 10.1021/ct700146x

Table 2.

Computed and experimental dipole moment and molecular polarizability for amides^a

liquid	μ_g (gas phase)		μ_tot (liquid)		μ_ind (liquid)		α (Å³)
liquid	exp^b	PIPF	PIPF	QM/MM^d	PIPF	QM/MM^d	exp^b	PIPF
formamide	3.73	3.70	5.3	4.9	1.6	1.2	4.08	4.08
acetamide	3.68	3.59	5.4, 5.1^c		1.8, 1.5		5.67	5.91
NMA	3.72	3.31	5.0	4.7	1.7	0.9	7.82	7.97
NMF	3.83	3.35	4.9	4.4	1.5	1.2	5.91	5.91
DMA	3.70	3.31	4.4		1.1		9.63	9.24
DMF	3.82	3.48	4.4, 4.3 ^c	4.6	0.9, 0.8	0.5	7.81	7.81

Dipole moment in Debye, polarizability in Å³.

Experimental data are from ref. 42.

Corresponding to simulations at the second (higher) temperature (see text).

Computed using the AM1 model for each amide in its liquid treated by the polarizable model in ref. 14.