Table 8 The surface area and total volume of cavity, dielectric (solvation) energy, HOMO and LUMO values obtained from COSMO and Dmol3 calculations.

From: Gabapentin drug interactions in water and aqueous solutions of green betaine based compounds through volumetric, viscometric and interfacial properties

Chemicals

A

(Å 2)

V

(Å3)

Dielectric (solvation) energy

(kcal mol−1)

HOMO

LUMO

Gabapentin

198.232

202.454

-26.60

47

48

Betaine

150.791

143.026

-38.77

32

33

Urea

89.216

69.415

-17.72

16

17

Betaine octyl ester chloride

89.228

69.427

-17.68

16

17

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