Journal of Spectroscopy / 2013 / Article / Tab 6

Research Article

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 NBOAcceptor NBOCalculated B3LYP/6-31++G(d)
Conformer I Conformer II

LP (Cl)σ * C1H20.09
σ * C4H50.120.20
σ * C4H615.0310.26
σ * C7H97.54
σ * C11H1310.07
σ * C11H147.51
σ * C11N190.08
σ * C15H186.92

Total 30.2027.62

Relative energy2.580.00

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