Journal of Chemistry

Research Article

Molecular Modeling and Spectroscopic Studies of Benzothiazole

Table 1

Optimized some geometrical parameters of benzothiazole, bond length ( ), and bond angles (°).
ParametersHF/6-31GHF/6-311GHF/6-311++GB3LYP/6-311G
Bond length    
 (S1, C2)1.81591.81461.74641.7651
  (S1, C5)1.80961.80431.74431.7518
  (C2, N3)1.26881.26831.26381.2874
  (C2, H10)1.06651.06471.07441.0827
  (N3, C4)1.40311.4041.38861.3877
  (C4, C5)1.39261.3911.39121.4139
  (C4, C6)1.38871.38821.39321.4008
  (C5, C9)1.3851.38441.39071.3962
  (C6, C7)1.38111.38031.37611.3866
  (C6, H11)1.07131.06891.07431.0832
  (C7, C8)1.39751.39761.39941.405
  (C7, H12)1.07231.071.0751.0838
  (C8, C9)1.38431.3831.37741.3893
  (C8, H13)1.07261.07031.07511.0839
  (C9, H14)1.07151.06941.07461.0832
Bond angle    
  (C2, C1, C5)86.784686.857888.212288.2011
  (C1, C2, N3)115.703115.6631116.9227116.6919
  (C1, C2, H10)119.792119.7907119.7167119.3151
  (N3, C2, H10)124.5047124.5462123.3605123.993
  (C2, N3, C4)112.9102112.8215110.755110.742
  (N3, C4, C5)115.155115.1091115.1782115.2284
  (N3, C4, C6)124.5797124.5766124.855125.1777
  (C5, C4, C6)120.2653120.3142119.9668119.5939
  (S1, C5, C4)109.4469109.5485108.9318109.1366
  (S1, C5, C9)129.1903129.1251129.6054129.4096
  (C4, C5, C9)121.3628121.3263121.4628121.4538
  (C4, C6, C7)118.7264118.7178118.7551118.9556
  (C4, C6, H11)119.3604119.2699119.5996119.307
  (C7, C6, H11)121.9132122.0123121.6452121.7374
  (C6, C7, C8)120.6426120.6135120.8677120.908
  (C6, C7, H12)119.8217119.8388119.7498119.6972
  (C8, C7, H12)119.5357119.5477119.3825119.3948
  (C7, C8, C9)120.9529120.9354120.9119121.0788
  (C7, C8, H13)119.5983119.6269119.5658119.5843
  (C9, C8, H13)119.4487119.4377119.5223119.3369
  (C5, C9, C8)118.0499118.0927118.0357118.0099
  (C5, C9, H14)121.1939121.1702121.132121.2411
  (C8, C9, H14)120.7561120.7371120.8323120.749