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. 2022 Mar 21;7(13):11320–11329. doi: 10.1021/acsomega.2c00318

Table 5. Results of the Natural Population Analysis (NPA) for I.

atom qk0 qk+ qk fk fk+
C1 –0.23911 –0.19579 –0.25123 0.01212 0.04332
C2 –0.25265 –0.24466 –0.30465 0.05200 0.00799
C3 –0.24474 –0.19263 –0.25004 0.00530 0.05211
C4 –0.37493 –0.30184 –0.42038 0.04545 0.07309
C5 –0.49603 –0.51053 –0.49164 –0.00439 –0.01450
C6 0.69587 0.70071 0.61084 0.08503 0.00484
C7 0.05599 0.11139 –0.02532 0.08131 0.05540
C8 –0.39458 –0.25352 –0.46233 0.06775 0.14106
C9 –0.20415 –0.17736 –0.21147 0.00732 0.02679
C10 –0.27316 –0.17606 –0.33920 0.06604 0.09710
C11 0.28127 0.24577 0.27757 0.00370 –0.03550
O1 –0.60117 –0.52799 –0.67673 0.07556 0.07318
N1 –0.62357 –0.55701 –0.54771 0.07586 0.06656
N2 –0.32644 –0.20934 –0.44469 0.11825 0.1171
S1 0.43262 0.48268 0.37975 0.05287 0.05006
S2 0.50290 0.56078 0.38703 0.11587 0.05788