Journal of Spectroscopy / 2013 / Article / Tab 1

Research Article

Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 1

Five essential torsion angles for all the conformers of BzChCl.

Torsion Angles (Β°)Exp. [6]Conformer I
Conformer II
Conformer III
Conformer IV

𝜏 𝟏 [C(21)-O(20)-C(1)-C(4)] 167.9 115.02 83.64 βˆ’179.64 136.13
𝜏 𝟐 [O(20)-C(1)-C(4)-N(19)] 84.7 βˆ’81.83 βˆ’153.87 βˆ’179.83 βˆ’87.70
𝜏 πŸ‘ [C(1)-C(4)-N(19)-C(11)] 171.4 βˆ’172.97 βˆ’49.28 βˆ’61.10 174.13
𝜏 πŸ’ [C(1)-C(4)-N(19)-Cl(34)] β€” βˆ’112.83 βˆ’105.05 βˆ’179.75 βˆ’166.48
𝜏 πŸ“ [O(22)-C(21)-O(20)-C(1)] 5.2 βˆ’9.68 βˆ’0.87 0.00 βˆ’3.70

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