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. Author manuscript; available in PMC: 2021 Sep 20.
Published in final edited form as: J Phys Chem B. 2008 May 16;112(23):7008–7015. doi: 10.1021/jp800687p

TABLE 3.

Torsional Parameters for the Ester Region and for Saturated and Monounsaturated Hydrocarbon Chainsa,b

torsional angle V 1 V 2 V 3 V 4 V 5 V 6
CH2E CH2E CL OSL   0.4733   0.1436   0.3774   0.0737   0.0353 −0.0256
CL CH2E CH2E CH2E −0.5567   0.0434   2.1105   0.0677   0.0270 −0.0835
CH2E CH2E CH2E CH2E   0.9984 −0.5617   1.6031 −0.0811   0.1259 −0.0698
CH2E CH2E CH2E CH3E   1.0331 −0.6376   1.6736 −0.0738   0.1997 −0.0766
CH2E CH2E CH2E CH1E   0.5395 −0.3210   2.1088   0.1340 −0.0396 −0.0578
CH2E CH2E CH1E CH1E −1.0753 −0.1187 −0.7115   0.0597 −0.0828   0.0338
CH2E CH1E CH1E CH2E 14.0000   5.8031
a

Vk is in units of kcal/mol.

b

δk is 0° for odd k and 180° for even k, except for rotation around the double bond (last line), for which δ1 = δ2 = 180°.