Bioinorganic Chemistry and Applications / 2017 / Article / Tab 4 / Research Article
A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives Table 4 Topological parameters of the metal-ligand for optimized structures at B3LYP/Mixed II level for neutral ADPHT-M2+ -complexes.
M2+ -O2 M2+ -O3 1a 2a 3a 4a 5a 1a 2a 3a 4a 5a 0.121 0.133 0.108 0.107 0.112 0.134 0.133 0.113 0.106 0.113 0.852 0.902 0.564 0.550 0.510 0.852 0.878 0.589 0.526 0.510 −0.009 −0.022 −0.036 −0.038 −0.047 −0.018 −0.022 −0.037 −0.039 −0.048 0.222 0.247 0.176 0.175 0.175 0.230 0.247 0.176 0.170 0.176 −0.231 −0.269 −0.212 −0.213 −0.222 −0.248 −0.269 −0.212 −0.209 −0.224 0.962 0.920 0.833 0.823 0.787 0.929 0.920 0.833 0.815 0.785 1b 2b 3b 4b 5b 1b 2b 3b 4b 5b 0.124 0.133 0.109 0.108 0.113 0.133 0.135 0.115 0.106 0.115 0.846 0.908 0.572 0.552 0.516 0.856 0.888 0.600 0.527 0.521 −0.011 −0.022 −0.036 −0.038 −0.048 −0.017 −0.023 −0.037 −0.039 −0.049 0.223 0.249 0.179 0.176 0.177 0.231 0.245 0.187 0.170 0.229 −0.234 −0.270 −0.214 −0.213 −0.225 −0.248 −0.269 −0.225 −0.209 −0.229 0.953 0.920 0.834 0.823 0.787 0.931 0.913 0.834 0.815 0.785 1c 2c 3c 4c 5c 1c 2c 3c 4c 5c 0.122 1.34 0.110 0.108 0.113 0.137 0.136 0.116 0.107 0.115 0.856 0.911 0.576 0.552 0.517 0.877 0.890 0.602 0.528 0.522 −0.009 −0.022 −0.036 −0.038 −0.048 −0.019 −0.024 −0.038 −0.039 −0.049 0.223 0.250 0.180 0.176 0.177 0.238 0.246 0.188 0.171 0.180 −0.233 −0.271 −0.215 −0.213 −0.225 −0.257 −0.270 −0.226 −0.209 −0.230 0.959 0.920 0.834 0.823 0.787 0.926 0.912 0.834 0.815 0.785