Journal of Spectroscopy / 2013 / Article / Tab 5

Research Article

Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 5

Theoretical and experimental 13C and 1H isotropic chemical shift (with respect to TMS, all values in ppm) for two lower-energy conformers of BzChCl.

Atom Experimental (ppm) (in DMSO-d6) [20]Calculated B3LYP/6-31++G(d) GIAO
Conformer I Conformer II Average

C158.68060.41158.65159.531
C463.81064.92259.72262.322
C752.81047.66352.41450.039
C1152.81054.92248.12351.523
C1552.81051.75853.98952.874
C21165.100163.479163.453163.466
C23126.700123.718125.209
C24129.270127.056126.633126.845
C28129.270124.849126.745125.797
C25128.750125.041122.853123.947
C27128.750124.475123.381123.928
C26133.540127.651128.555128.103

       𝑅 2 0.99670.99730.9985

      RMSE3.43883.62723.1446

      MAE3.02573.03992.6414

H24.0134.6124.313
H35.4524.4774.965
H(O–CH2)4.7524.7334.5454.639
 H52.4912.1232.307
 H67.7947.2917.543
H(N–CH2)3.9735.1424.7074.925
 H82.0112.3282.170
 H96.2543.7334.994
 H103.1132.5352.824
H(N–CH3)3.3093.7932.8653.329
 H121.9301.8201.875
 H132.0716.9064.489
 H146.4291.9814.205
H(N–CH3)3.3093.4773.5693.523
 H162.1401.9912.066
 H172.8872.1002.494
 H182.1526.3844.268
H(N–CH3)3.3092.3933.4922.943
 H29 8.3738.2578.315
 H33 8.1408.2308.185
H(Benzene)8.0378.2578.2448.251
 H30 7.4587.4687.463
 H327.4357.4827.459
H(Benzene)7.5787.4477.4757.461
 H317.7617.5547.658
H(Benzene)7.7117.7617.5547.658

       𝑅 2 0.92900.97130.9665

      RMSE0.56310.34600.3810

      MAE0.39460.28690.2561

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