Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 6

Calculated hyperconjugative interactions (kcal mol⁻¹) for two lower-energy conformers of BzChCl.

Donor NBO	Acceptor NBO	Calculated B3LYP/6-31++G(d)
		Conformer I	Conformer II
LP (Cl)	σ * C1–H2	—	0.09
	σ * C4–H5	0.12	0.20
	σ * C4–H6	15.03	10.26
	σ * C7–H9	7.54	—
	σ * C11–H13	—	10.07
	σ * C11–H14	7.51	—
	σ * C11–N19	—	0.08
	σ * C15–H18	—	6.92
	Total	30.20	27.62
	Relative energy	2.58	0.00