Table 5.
The calculated Mulliken charges and natural atomic charges of compounds 1, 2, 3, 4, 5 and 6.
| Atoms | Mulliken charges | Natural charges | Atoms | Mulliken charges | Natural charges | Atoms | Mulliken charges | Natural charges |
|---|---|---|---|---|---|---|---|---|
| 1 | 2 | 3 | ||||||
| Pt1 | -0.0300 | 0.6102 | Pt1 | -0.0768 | 0.6045 | Pt1 | -0.0418 | 0.6121 |
| N2 | 0.0354 | 0.1493 | N2 | 0.0640 | 0.1500 | N2 | 0.0334 | 0.1501 |
| N3 | -0.1433 | -0.1406 | N3 | -0.1485 | -0.1358 | N3 | -0.1436 | -0.1412 |
| O4 | -0.5573 | -0.8739 | O4 | -0.5469 | -0.8648 | O4 | -0.5576 | -0.8741 |
| O5 | -0.5573 | -0.8739 | O5 | -0.5748 | -0.8783 | O5 | -0.5576 | -0.8751 |
| H6 | 0.3980 | 0.5165 | H6 | 0.3979 | 0.5182 | H6 | 0.3977 | 0.5163 |
| H7 | 0.3980 | 0.5165 | H7 | 0.3990 | 0.5200 | H7 | 0.3977 | 0.5163 |
| N8 | -0.1655 | -0.3914 | N8 | -0.2102 | -0.3995 | N8 | -0.1547 | -0.3845 |
| C9 | -0.0921 | 0.0665 | C9 | 0.3787 | 0.3005 | C9 | -0.2693 | 0.0579 |
| C10 | -0.1301 | 0.0530 | C10 | -0.0583 | 0.0690 | C10 | -0.1343 | 0.0461 |
| C11 | -0.2619 | -0.2508 | C11 | -0.3535 | -0.2592 | C11 | 0.3817 | -0.0226 |
| H12 | 0.3409 | 0.2885 | C12 | -0.2832 | -0.2606 | C12 | -0.2565 | -0.2385 |
| C13 | -0.2564 | -0.2444 | H13 | 0.3371 | 0.2869 | H13 | 0.3555 | 0.2865 |
| H14 | 0.3574 | 0.2881 | C14 | -0.1842 | -0.1845 | C14 | -0.2960 | -0.1952 |
| C15 | -0.1866 | -0.1911 | H15 | 0.2561 | 0.2571 | H15 | 0.2586 | 0.2643 |
| H16 | 0.2584 | 0.2629 | H16 | 0.2566 | 0.2614 | H16 | 0.2620 | 0.2523 |
| H17 | 0.2621 | 0.2652 | H17 | 0.2593 | 0.2553 | N17 | -0.1051 | -0.3597 |
| H18 | 0.2623 | 0.2571 | N18 | -0.1235 | -0.3682 | N18 | -0.1062 | -0.3608 |
| N19 | -0.1064 | -0.3600 | N19 | -0.1198 | -0.3629 | N19 | -0.1449 | -0.1434 |
| N20 | -0.1063 | -0.3600 | N20 | -0.1483 | -0.1398 | N20 | 0.0330 | 0.1493 |
| N21 | -0.1434 | -0.1406 | N21 | 0.0456 | 0.1482 | N21 | -0.1655 | -0.3913 |
| N22 | 0.0356 | 0.1493 | N22 | -0.1714 | -0.4038 | C22 | -0.1291 | 0.0534 |
| N23 | -0.1655 | -0.3914 | C23 | -0.1347 | 0.0530 | C23 | -0.0913 | 0.0666 |
| C24 | -0.1301 | 0.0530 | C24 | -0.1321 | 0.0526 | C24 | -0.2572 | -0.2450 |
| C25 | -0.0921 | 0.0665 | C25 | -0.2524 | -0.2430 | H25 | 0.3567 | 0.2880 |
| C26 | -0.2564 | -0.2444 | H26 | 0.3629 | 0.2930 | C26 | -0.2639 | -0.2511 |
| H27 | 0.3574 | 0.2881 | C27 | -0.2525 | -0.2427 | H27 | 0.3409 | 0.2885 |
| C28 | -0.2618 | -0.2508 | H28 | 0.3617 | 0.2915 | C28 | -0.1866 | -0.1916 |
| H29 | 0.3409 | 0.2885 | C29 | -0.1860 | -0.1875 | H29 | 0.2615 | 0.2648 |
| C30 | -0.1866 | -0.1910 | H30 | 0.2607 | 0.2651 | H30 | 0.2581 | 0.2626 |
| H31 | 0.2621 | 0.2652 | H31 | 0.2603 | 0.2652 | H31 | 0.2617 | 0.2567 |
| H32 | 0.2584 | 0.2629 | H32 | 0.2621 | 0.2575 | H32 | 0.3445 | 0.2842 |
| H33 | 0.2623 | 0.2571 | C33 | -0.8387 | -0.7641 | C33 | -0.8735 | -0.7354 |
| H34 | 0.3576 | 0.3081 | H34 | 0.2663 | 0.2676 | |||
| H35 | 0.3024 | 0.2841 | H35 | 0.2606 | 0.2644 | |||
| H36 | 0.2337 | 0.2537 | H36 | 0.2646 | 0.2619 | |||
| Atoms | Mulliken charges | Natural charges | Atoms | Mulliken charges | Natural charges | Atoms | Mulliken charges | Natural charges |
| 4 | 5 | 6 | ||||||
| Pt1 | -0.0370 | 0.6107 | Pt1 | -0.0582 | 0.6140 | Pt1 | -0.0452 | 0.6112 |
| N2 | 0.0373 | 0.1499 | N2 | 0.0294 | 0.1501 | N2 | 0.0350 | 0.1499 |
| N3 | -0.1468 | -0.1428 | N3 | -0.1416 | -0.1403 | N3 | -0.1481 | -0.1451 |
| O4 | -0.5579 | -0.8741 | O4 | -0.5563 | -0.8739 | O4 | -0.5582 | -0.8747 |
| O5 | -0.5577 | -0.8745 | O5 | -0.5588 | -0.8759 | O5 | -0.5582 | -0.8746 |
| H6 | 0.3976 | 0.5160 | H6 | 0.3969 | 0.5155 | H6 | 0.3969 | 0.5154 |
| H7 | 0.3974 | 0.5159 | H7 | 0.3976 | 0.5161 | H7 | 0.3969 | 0.5154 |
| N8 | -0.1701 | -0.3966 | N8 | -0.1550 | -0.3846 | N8 | -0.1703 | -0.3966 |
| C9 | -0.0901 | 0.0721 | C9 | -0.2687 | 0.0584 | C9 | -0.0894 | 0.0731 |
| C10 | -0.1270 | 0.0594 | C10 | -0.1325 | 0.0465 | C10 | -0.1280 | 0.0585 |
| C11 | -0.3962 | -0.2587 | C11 | 0.3813 | -0.0231 | C11 | -0.4084 | -0.2598 |
| C12 | -0.3973 | -0.2528 | C12 | -0.2574 | -0.2392 | C12 | -0.3862 | -0.2526 |
| H13 | 0.3554 | 0.2878 | H13 | 0.3542 | 0.2862 | H13 | 0.3552 | 0.2876 |
| C14 | 0.4524 | 0.0360 | C14 | -0.2962 | -0.1959 | C14 | 0.4524 | 0.0352 |
| H15 | 0.2615 | 0.2605 | H15 | 0.2583 | 0.2640 | H15 | 0.2605 | 0.2601 |
| N16 | -0.1063 | -0.3598 | H16 | 0.2616 | 0.2520 | N16 | -0.1063 | -0.3595 |
| N17 | -0.1065 | -0.3601 | N17 | -0.0968 | -0.3549 | N17 | -0.1063 | -0.3595 |
| N18 | -0.1442 | -0.1426 | N18 | -0.1055 | -0.3585 | N18 | -0.1481 | -0.1451 |
| N19 | 0.0324 | 0.1493 | N19 | -0.1569 | -0.1548 | N19 | 0.0350 | 0.1499 |
| N20 | -0.1655 | -0.3914 | N20 | 0.0403 | 0.1511 | N20 | -0.1704 | -0.3966 |
| C21 | -0.1296 | 0.0531 | N21 | -0.1546 | -0.3865 | C21 | -0.1280 | 0.0585 |
| C22 | -0.0927 | 0.0664 | C22 | -0.2722 | 0.0488 | C22 | -0.0895 | 0.0730 |
| C23 | -0.2571 | -0.2450 | C23 | -0.1029 | 0.0549 | C23 | -0.3867 | -0.2527 |
| H24 | 0.3568 | 0.2880 | C24 | 0.3830 | -0.0155 | H24 | 0.3552 | 0.2876 |
| C25 | -0.2624 | -0.2512 | H25 | 0.3694 | 0.2855 | C25 | -0.4078 | -0.2598 |
| H26 | 0.3409 | 0.2885 | C26 | -0.2557 | -0.2443 | H26 | 0.3376 | 0.2877 |
| C27 | -0.1871 | -0.1919 | H27 | 0.3380 | 0.2862 | C27 | 0.4524 | 0.0352 |
| H28 | 0.2616 | 0.2648 | C28 | -0.3485 | -0.1995 | H28 | 0.2606 | 0.2601 |
| H29 | 0.2578 | 0.2624 | H29 | 0.2545 | 0.2617 | H29 | 0.2576 | 0.2577 |
| H30 | 0.3376 | 0.2877 | H30 | 0.2610 | 0.2514 | H30 | 0.3376 | 0.2877 |
| H31 | 0.2577 | 0.2582 | H31 | 0.3441 | 0.2843 | H31 | 0.2576 | 0.2577 |
| C32 | -0.8645 | -0.7396 | C32 | -0.8738 | -0.7353 | C32 | -0.8649 | -0.7395 |
| H33 | 0.2565 | 0.2606 | H33 | 0.2660 | 0.2672 | H33 | 0.2585 | 0.2630 |
| H34 | 0.2747 | 0.2758 | H34 | 0.2604 | 0.2642 | H34 | 0.2743 | 0.2754 |
| H35 | 0.2568 | 0.2615 | H35 | 0.2643 | 0.2616 | H35 | 0.2542 | 0.2587 |
| H36 | 0.2617 | 0.2566 | C36 | -0.8631 | -0.7362 | C36 | -0.8649 | -0.7395 |
| H37 | 0.2410 | 0.2519 | H37 | 0.2543 | 0.2588 | |||
| H38 | 0.2869 | 0.2787 | H38 | 0.2743 | 0.2754 | |||
| H39 | 0.2663 | 0.2682 | H39 | 0.2584 | 0.2628 | |||