Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies

<div>Input geometries with formula <span class="nowrap"><svg height="12.5794pt" id="M5" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 136.058 12.5794" width="136.058pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M290 -163V-135C183 -126 181 -122 181 -44V583C181 662 184 666 290 675V703H120V-163H290Z" id="g113-92"></path></g><g transform="matrix(.013,0,0,-0.013,4.485,0)"><path d="M860 0V35C782 43 777 50 775 142L766 516C764 599 768 607 848 615V650H646L450 212L258 650H51V615C137 607 144 593 136 480L120 282C112 177 105 124 99 93C92 57 74 40 17 35V0H258V35C191 41 172 50 168 95C164 126 163 173 168 256L180 517H184L388 7H416L637 527H642L644 142C644 50 639 43 564 35V0H860Z" id="g13-75"></path></g><g transform="matrix(.013,0,0,-0.013,16.029,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z" id="g113-41"></path></g><g transform="matrix(.013,0,0,-0.013,20.527,0)"><path d="M724 650H480V616C554 612 574 595 579 552C582 523 587 476 587 387V211H584L201 650H16V616C59 612 81 604 100 580S120 538 120 472V264C120 176 114 131 110 98C106 55 83 39 27 35V0H272V35C198 38 181 57 176 101C173 131 168 176 168 264V488H171L587 -10H635V387C635 476 641 523 644 554C649 599 670 613 724 616V650Z" id="g13-76"></path></g><g transform="matrix(.0091,0,0,-0.0091,30.147,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z" id="g50-51"></path></g><g transform="matrix(.013,0,0,-0.013,35.094,0)"><path d="M394 664C165 664 42 495 42 323C42 132 181 -15 381 -15C570 -15 725 116 725 332C725 529 576 664 394 664ZM374 622C491 622 571 503 571 304C571 120 494 27 399 27C271 27 196 171 196 343C196 516 274 622 374 622Z" id="g13-77"></path></g><g transform="matrix(.0091,0,0,-0.0091,45.052,3.132)"><path d="M462 177V227H365V632H320C217 496 116 350 21 208V177H284V109C284 43 280 38 190 31V0H451V31C369 38 365 43 365 108V177H462ZM284 227H88C155 336 218 430 282 519H284V227Z" id="g50-53"></path></g><g transform="matrix(.013,0,0,-0.013,49.998,0)"><path d="M625 186C574 85 512 32 429 32C293 32 194 153 194 337C194 485 274 621 419 621C496 621 573 586 606 468L643 475C636 537 629 583 620 638C593 644 519 665 438 665C199 665 42 523 42 317C42 158 152 -15 418 -15C486 -15 578 5 604 11C621 46 647 122 660 171L625 186Z" id="g13-65"></path></g><g transform="matrix(.0091,0,0,-0.0091,58.786,3.132)"><path d="M290 377C321 398 342 415 358 430C378 450 389 473 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C112 529 154 573 208 573S303 542 303 482C303 409 233 370 141 341L149 308C165 313 190 319 215 319C272 319 341 283 341 193C342 98 292 43 222 43C163 43 122 72 96 94C88 101 79 100 70 94C61 87 47 73 46 60C44 47 48 37 62 23C76 10 118 -12 165 -12C238 -12 430 62 430 223C430 297 379 359 290 375V377Z" id="g50-52"></path></g><g transform="matrix(.0091,0,0,-0.0091,63.218,3.132)"><path d="M245 635C92 635 37 457 37 312C37 149 91 -12 244 -12C395 -12 449 166 449 312C449 469 395 635 245 635ZM243 598C332 598 358 454 358 312C358 173 334 26 245 26C158 26 128 174 128 313S152 598 243 598Z" id="g50-49"></path></g><g transform="matrix(.013,0,0,-0.013,68.181,0)"><path d="M746 650H445V615C520 608 528 602 528 517V370H255V517C255 602 263 608 335 615V650H35V615C112 608 121 602 121 517V133C121 48 112 42 39 35V0H337V35C263 42 255 48 255 133V319H528V133C528 48 520 42 441 35V0H746V35C670 42 662 48 662 132V517C662 602 668 608 746 615V650Z" id="g13-70"></path></g><g transform="matrix(.0091,0,0,-0.0091,78.36,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z" id="g50-51"></path></g><g transform="matrix(.0091,0,0,-0.0091,82.791,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z" id="g50-51"></path></g><g transform="matrix(.013,0,0,-0.013,87.754,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z" id="g113-42"></path></g><g transform="matrix(.013,0,0,-0.013,92.252,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z" id="g113-41"></path></g><g transform="matrix(.013,0,0,-0.013,96.75,0)"><path d="M394 664C165 664 42 495 42 323C42 132 181 -15 381 -15C570 -15 725 116 725 332C725 529 576 664 394 664ZM374 622C491 622 571 503 571 304C571 120 494 27 399 27C271 27 196 171 196 343C196 516 274 622 374 622Z" id="g13-77"></path></g><g transform="matrix(.013,0,0,-0.013,106.539,0)"><path d="M746 650H445V615C520 608 528 602 528 517V370H255V517C255 602 263 608 335 615V650H35V615C112 608 121 602 121 517V133C121 48 112 42 39 35V0H337V35C263 42 255 48 255 133V319H528V133C528 48 520 42 441 35V0H746V35C670 42 662 48 662 132V517C662 602 668 608 746 615V650Z" id="g13-70"></path></g><g transform="matrix(.0091,0,0,-0.0091,116.718,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z" id="g50-51"></path></g><g transform="matrix(.013,0,0,-0.013,121.664,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z" id="g113-42"></path></g><g transform="matrix(.0091,0,0,-0.0091,126.162,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z" id="g50-51"></path></g><g transform="matrix(.013,0,0,-0.013,131.109,0)"><path d="M226 -163V703H56V676C162 667 165 662 165 584V-43C165 -122 162 -126 56 -136V-163H226Z" id="g113-94"></path></g></svg>,</span> where <b>M</b><sub>20</sub> = <b>Cu(II)</b>, <b>Ni(II)</b>, <b>Mn(II)</b> and <b>Co(II)</b>.</div>

Bioinorganic Chemistry and Applications

fig1

Figure 1

Figure 1: Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies 

Figure 1 | Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies 