Computational Studies of 4-Formylpyridinethiosemicarbazone and Structural and Biological Studies of Its Ni(II) and Cu(II) Complexes

<table class="fixed-width table-group" id="tab2"><tr><td><table class="table"><colgroup><col style="width:9.15em"/><col style="width:4.09em"/><col style="width:4.07em"/><col style="width:4.20em"/></colgroup><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr class="thead"><td class="align_left">Energy</td><td class="align_center">Thione</td><td class="align_center">Thiol-1</td><td class="align_center">Thiol-2</td></tr><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr><td class="align_left"><svg height="11.6836pt" id="M8" style="vertical-align:-3.29562pt" version="1.1" viewbox="-0.0498162 -8.38798 36.9371 11.6836" width="36.9371pt" 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="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.384,3.132)"><path d="M738 650H471V617C551 612 559 606 559 524V368H218V524C218 606 227 612 305 617V650H38V617C123 612 131 606 131 524V126C131 44 124 38 41 33V0H310V33C226 38 218 44 218 126V321H559V126C559 44 551 38 463 33V0H737V33C654 38 646 44 646 126V524C646 606 654 612 738 617V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,14.372,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,21.161,3.132)"><path d="M871 0V33C783 41 780 45 777 152L768 506C765 610 771 609 860 617V650H683L453 157L228 650H59V617C150 609 154 606 146 481L132 275C124 170 117 125 112 93C105 50 84 39 27 34V0H267V34C200 39 176 48 173 93C170 130 171 172 176 256L190 540H192L414 8H438L682 554H685L689 152C689 45 686 41 604 33V0H871Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,29.314,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g></svg> (ev)</td><td class="align_center">-8.803</td><td class="align_center">-8.943</td><td class="align_center">-9.097</td></tr><tr><td class="align_left"><svg height="11.6836pt" id="M9" style="vertical-align:-3.29562pt" version="1.1" viewbox="-0.0498162 -8.38798 34.4709 11.6836" width="34.4709pt" 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="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.384,3.132)"><path d="M499 166C484 119 466 88 447 68C424 43 390 38 338 38C297 38 262 40 242 51C223 62 218 80 218 133V522C218 607 226 612 309 617V650H41V617C124 612 131 605 131 522V129C131 45 123 38 38 33V0H497C505 30 529 128 534 160L499 166Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.024,3.132)"><path d="M727 650H480V617C552 612 575 600 580 563C583 531 587 491 587 398V326C587 153 534 44 398 44C281 44 210 124 210 296V519C210 607 218 612 298 617V650H33V617C114 609 123 607 123 519V274C123 153 151 81 211 34C258 -1 314 -14 374 -14C441 -14 509 7 556 56C615 116 633 202 633 322V398C633 491 635 533 639 561C643 600 667 614 727 617V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,18.703,3.132)"><path d="M871 0V33C783 41 780 45 777 152L768 506C765 610 771 609 860 617V650H683L453 157L228 650H59V617C150 609 154 606 146 481L132 275C124 170 117 125 112 93C105 50 84 39 27 34V0H267V34C200 39 176 48 173 93C170 130 171 172 176 256L190 540H192L414 8H438L682 554H685L689 152C689 45 686 41 604 33V0H871Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,26.856,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g></svg> (ev)</td><td class="align_center">-1.137</td><td class="align_center">-1.063</td><td class="align_center">-0.798</td></tr><tr><td class="align_left"><svg height="11.6836pt" id="M10" style="vertical-align:-3.29562pt" version="1.1" viewbox="-0.0498162 -8.38798 36.9371 11.6836" width="36.9371pt" 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="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.384,3.132)"><path d="M738 650H471V617C551 612 559 606 559 524V368H218V524C218 606 227 612 305 617V650H38V617C123 612 131 606 131 524V126C131 44 124 38 41 33V0H310V33C226 38 218 44 218 126V321H559V126C559 44 551 38 463 33V0H737V33C654 38 646 44 646 126V524C646 606 654 612 738 617V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,14.372,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,21.161,3.132)"><path d="M871 0V33C783 41 780 45 777 152L768 506C765 610 771 609 860 617V650H683L453 157L228 650H59V617C150 609 154 606 146 481L132 275C124 170 117 125 112 93C105 50 84 39 27 34V0H267V34C200 39 176 48 173 93C170 130 171 172 176 256L190 540H192L414 8H438L682 554H685L689 152C689 45 686 41 604 33V0H871Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,29.314,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g></svg>– <svg height="11.6836pt" id="M11" style="vertical-align:-3.29562pt" version="1.1" viewbox="-0.0498162 -8.38798 34.4709 11.6836" width="34.4709pt" 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="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.384,3.132)"><path d="M499 166C484 119 466 88 447 68C424 43 390 38 338 38C297 38 262 40 242 51C223 62 218 80 218 133V522C218 607 226 612 309 617V650H41V617C124 612 131 605 131 522V129C131 45 123 38 38 33V0H497C505 30 529 128 534 160L499 166Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.024,3.132)"><path d="M727 650H480V617C552 612 575 600 580 563C583 531 587 491 587 398V326C587 153 534 44 398 44C281 44 210 124 210 296V519C210 607 218 612 298 617V650H33V617C114 609 123 607 123 519V274C123 153 151 81 211 34C258 -1 314 -14 374 -14C441 -14 509 7 556 56C615 116 633 202 633 322V398C633 491 635 533 639 561C643 600 667 614 727 617V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,18.703,3.132)"><path d="M871 0V33C783 41 780 45 777 152L768 506C765 610 771 609 860 617V650H683L453 157L228 650H59V617C150 609 154 606 146 481L132 275C124 170 117 125 112 93C105 50 84 39 27 34V0H267V34C200 39 176 48 173 93C170 130 171 172 176 256L190 540H192L414 8H438L682 554H685L689 152C689 45 686 41 604 33V0H871Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,26.856,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g></svg> (ev)</td><td class="align_center">7.666</td><td class="align_center">7.88</td><td class="align_center">8.299</td></tr><tr><td class="align_left">Hardness (<i>η</i>)</td><td class="align_center">3.833</td><td class="align_center">3.94</td><td class="align_center">4.149</td></tr><tr><td class="align_left">I.E = – <svg height="11.6836pt" id="M12" style="vertical-align:-3.29562pt" version="1.1" viewbox="-0.0498162 -8.38798 36.9371 11.6836" width="36.9371pt" 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="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.384,3.132)"><path d="M738 650H471V617C551 612 559 606 559 524V368H218V524C218 606 227 612 305 617V650H38V617C123 612 131 606 131 524V126C131 44 124 38 41 33V0H310V33C226 38 218 44 218 126V321H559V126C559 44 551 38 463 33V0H737V33C654 38 646 44 646 126V524C646 606 654 612 738 617V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,14.372,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,21.161,3.132)"><path d="M871 0V33C783 41 780 45 777 152L768 506C765 610 771 609 860 617V650H683L453 157L228 650H59V617C150 609 154 606 146 481L132 275C124 170 117 125 112 93C105 50 84 39 27 34V0H267V34C200 39 176 48 173 93C170 130 171 172 176 256L190 540H192L414 8H438L682 554H685L689 152C689 45 686 41 604 33V0H871Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,29.314,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g></svg></td><td class="align_center">8.803</td><td class="align_center">8.943</td><td class="align_center">9.097</td></tr><tr><td class="align_left">EA = – <svg height="11.6836pt" id="M13" style="vertical-align:-3.29562pt" version="1.1" viewbox="-0.0498162 -8.38798 34.4709 11.6836" width="34.4709pt" 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="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.384,3.132)"><path d="M499 166C484 119 466 88 447 68C424 43 390 38 338 38C297 38 262 40 242 51C223 62 218 80 218 133V522C218 607 226 612 309 617V650H41V617C124 612 131 605 131 522V129C131 45 123 38 38 33V0H497C505 30 529 128 534 160L499 166Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.024,3.132)"><path d="M727 650H480V617C552 612 575 600 580 563C583 531 587 491 587 398V326C587 153 534 44 398 44C281 44 210 124 210 296V519C210 607 218 612 298 617V650H33V617C114 609 123 607 123 519V274C123 153 151 81 211 34C258 -1 314 -14 374 -14C441 -14 509 7 556 56C615 116 633 202 633 322V398C633 491 635 533 639 561C643 600 667 614 727 617V650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,18.703,3.132)"><path d="M871 0V33C783 41 780 45 777 152L768 506C765 610 771 609 860 617V650H683L453 157L228 650H59V617C150 609 154 606 146 481L132 275C124 170 117 125 112 93C105 50 84 39 27 34V0H267V34C200 39 176 48 173 93C170 130 171 172 176 256L190 540H192L414 8H438L682 554H685L689 152C689 45 686 41 604 33V0H871Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,26.856,3.132)"><path d="M387 665C175 665 46 498 46 318C46 123 194 -15 374 -15C558 -15 712 114 712 333C712 535 557 665 387 665ZM364 625C495 625 607 518 607 306C607 115 505 25 396 25C256 25 151 161 151 346C151 532 255 625 364 625Z"></path></g></svg></td><td class="align_center">1.137</td><td class="align_center">1.063</td><td class="align_center">0.797</td></tr><tr class="table-tr"><td colspan="4"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

Heteroatom Chemistry

tab2

Table 2

Table 2: Computational Studies of 4-Formylpyridinethiosemicarbazone and Structural and Biological Studies of Its Ni(II) and Cu(II) Complexes 