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Table 8 Mulliken atomic charges of compounds M-1M-5 and B

From: Synthesis, density functional theory study and in vitro antimicrobial evaluation of new benzimidazole Mannich bases

Atom Mulliken charge
M-1 M-2 M-3 M-4 M-5 Ba
C-1 (Benzimidazole) − 0.149 − 0.150 − 0.135 − 0.132 − 0.132 − 0.132
C-2 (Benzimidazole) − 0.182 − 0.182 − 0.168 − 0.192 − 0.198 − 0.189
C-3 (Benzimidazole) − 0.058 − 0.057 − 0.105 − 0.057 − 0.056 − 0.089
C-4 (Benzimidazole) − 0.042 − 0.037 − 0.067 − 0.041 − 0.042 0.013
C-5(Benzimidazole) 0.009 0.012 0.028 0.022 0.023 0.010
C-6 (Benzimidazole) − 0.113 − 0.122 − 0.136 − 0.129 − 0.130 − 0.143
N-7 (Benzimidazole) − 0.296 − 0.321 − 0.301 − 0.349 − 0.347 − 0.389
C-8 (Benzimidazole) 0.194 − 0.186 0.321 0.249 0.247 0.167
N-9 (Benzimidazole) − 0.386 − 0.317 − 0.320 − 0.315 − 0.316 − 0.312
C-10 − 0.016 − 0.028 − 0.149 − 0.196 − 0.195 − 0.020
O-11 − 0.432 − 0.443 − 0.447 − 0.451 − 0.450 − 0.435
C-12 − 0.408 − 0.466 − 0.471 − 0.467 − 0.466 − 0.349
C-14 − 0.319 − 0.186 − 0.251 − 0.136 − 0.140
N-15 − 0.241 − 0.323 − 0.527 − 0.488 − 0.491
C-16 − 0.262 − 0.230 − 0.178 0.253 0.256
C-17 − 0.350 − 0.215 − 0.106 − 0.225 − 0.280
X-18 − 0.255 (N) − 0.301(O) − 0.172 − 0.099 − 0.027
C-19 (CH3) − 0.383 − 0.128 − 0.143 − 0.441
N-20 (from NO2) 0.317
O-21 (from NO2, COOH) − 0.288 − 0.384
O-22 (from NO2, COOH) − 0.286 − 0.345
C-20 (from COOH) 0.502
H-22 (from COOH) 0.306
  1. aFrom Ref. [6]