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. 2023 Jan 27;8(5):4937–4953. doi: 10.1021/acsomega.2c07148

Table 7. Calculated Mulliken Charges of Chromen Isomers Computed by DFT(B3LYP) Using 6-311G(d,p) Basis Set Using (GO + DC) Procedurea.

  Mulliken charges
chromen isomer C5 C6 C7 C8 C8a
(5,6) –0.082 –0.160 0.036 –0.126 0.088
(5,7) –0.194 0.098 –0.216 –0.022 0.077
(5,8) –0.186 –0.011 0.043 –0.260 0.158
(5,8a) –0.204 0.018 –0.080 0.009 –0.179
(6,7) 0.097 –0.184 –0.117 –0.026 0.095
(6,8) 0.103 –0.282 0.148 –0.261 0.165
a

Carbon numbering according to Figure 1.