Research Article
Synthesis of New Zirconium(IV) Complexes with Amino Acid Schiff Bases: Spectral, Molecular Modeling, and Fluorescence Studies
Table 2
Various Bond Angles of Compound [Zr(L4)2Cl2].
| | S. No. | Atoms | Actual (°) | Optimal (°) |
| | 1 | H(67)-C(41)-H(66) | 109.418 | 109 | | 2 | H(67)-C(41)-H(65) | 108.9614 | 109 | | 3 | H(67)-C(41)-S(40) | 110.3566 | 109.3 | | 4 | H(66)-C(41)-H(65) | 108.7912 | 109 | | 5 | H(66)-C(41)-S(40) | 109.9408 | 109.3 | | 6 | H(65)-C(41)-S(40) | 109.3437 | 109.3 | | 7 | C(41)-S(40)-C(39) | 97.5564 | 96.3 | | 8 | H(64)-C(39)-H(63) | 107.5686 | 109.4 | | 9 | H(64)-C(39)-S(40) | 110.1883 | 112 | | 10 | H(64)-C(39)-C(25) | 110.4229 | 109.41 | | 11 | H(63)-C(39)-S(40) | 109.8119 | 112 | | 12 | H(63)-C(39)-C(25) | 109.1207 | 109.41 | | 13 | S(40)-C(39)-C(25) | 109.6938 | 106.5 | | 14 | H(62)-C(38)-H(61) | 109.6623 | 109 | | 15 | H(62)-C(38)-H(60) | 109.0937 | 109 | | 16 | H(62)-C(38)-S(37) | 110.3571 | 109.3 | | 17 | H(61)-C(38)-H(60) | 108.6879 | 109 | | 18 | H(61)-C(38)-S(37) | 110.0128 | 109.3 | | 19 | H(60)-C(38)-S(37) | 108.9946 | 109.3 | | 20 | C(38)-S(37)-C(36) | 98.533 | 96.3 | | 21 | H(59)-C(36)-H(58) | 107.1198 | 109.4 | | 22 | H(59)-C(36)-S(37) | 110.417 | 112 | | 23 | H(59)-C(36)-C(35) | 109.5515 | 109.41 | | 24 | H(58)-C(36)-S(37) | 110.7645 | 112 | | 25 | H(58)-C(36)-C(35) | 110.8347 | 109.41 | | 26 | S(37)-C(36)-C(35) | 108.1586 | 106.5 | | 27 | H(57)-C(35)-H(56) | 104.9845 | 109.4 | | 28 | H(57)-C(35)-C(36) | 108.6578 | 109.41 | | 29 | H(57)-C(35)-C(2) | 110.8409 | 109.41 | | 30 | H(56)-C(35)-C(36) | 108.9072 | 109.41 | | 31 | H(56)-C(35)-C(2) | 109.5018 | 109.41 | | 32 | C(36)-C(35)-C(2) | 113.5779 | 109.5 | | 33 | H(55)-C(34)-C(29) | 122.3033 | 120 | | 34 | H(55)-C(34)-C(33) | 117.5306 | 120 | | 35 | C(29)-C(34)-C(33) | 120.1661 | | | 36 | H(54)-C(33)-C(34) | 119.6447 | 120 | | 37 | H(54)-C(33)-C(32) | 119.4129 | 120 | | 38 | C(34)-C(33)-C(32) | 120.9424 | | | 39 | H(53)-C(32)-C(33) | 119.7786 | 120 | | 40 | H(53)-C(32)-C(31) | 120.1954 | 120 | | 41 | C(33)-C(32)-C(31) | 119.9868 | | | 42 | H(52)-C(31)-C(32) | 121.1904 | 120 | | 43 | H(52)-C(31)-C(28) | 120.678 | 120 | | 44 | C(32)-C(31)-C(28) | 118.1313 | | | 45 | C(34)-C(29)-C(15) | 134.3781 | 120 | | 46 | C(34)-C(29)-C(28) | 117.1629 | 120 | | 47 | C(15)-C(29)-C(28) | 108.4549 | 120 | | 48 | C(31)-C(28)-C(29) | 123.0239 | 120 | | 49 | C(31)-C(28)-N(27) | 126.8775 | 120 | | 50 | C(29)-C(28)-N(27) | 110.0936 | 120 | | 51 | H(51)-N(27)-C(28) | 126.0741 | 118 | | 52 | H(51)-N(27)-C(26) | 125.3088 | 118 | | 53 | C(28)-N(27)-C(26) | 108.5425 | | | 54 | O(30)-C(26)-N(27) | 120.8581 | 122.6 | | 55 | O(30)-C(26)-C(15) | 129.2063 | 123 | | 56 | N(27)-C(26)-C(15) | 109.9356 | 122 | | 57 | H(50)-C(25)-H(49) | 106.678 | 109.4 | | 58 | H(50)-C(25)-C(39) | 108.7135 | 109.41 | | 59 | H(50)-C(25)-C(8) | 108.393 | 109.41 | | 60 | H(49)-C(25)-C(39) | 111.2794 | 109.41 | | 61 | H(49)-C(25)-C(8) | 109.454 | 109.41 | | 62 | C(39)-C(25)-C(8) | 112.1296 | 109.5 | | 63 | H(48)-C(24)-C(19) | 117.3341 | 120 | | 64 | H(48)-C(24)-C(23) | 117.009 | 120 | | 65 | C(19)-C(24)-C(23) | 119.9311 | | | 66 | H(47)-C(23)-C(24) | 113.9434 | 120 | | 67 | H(47)-C(23)-C(22) | 114.0848 | 120 | | 68 | C(24)-C(23)-C(22) | 118.3693 | | | 69 | H(46)-C(22)-C(23) | 115.8207 | 120 | | 70 | H(46)-C(22)-C(21) | 115.0649 | 120 | | 71 | C(23)-C(22)-C(21) | 118.1479 | | | 72 | H(45)-C(21)-C(22) | 119.4891 | 120 | | 73 | H(45)-C(21)-C(18) | 118.9569 | 120 | | 74 | C(22)-C(21)-C(18) | 118.0658 | | | 75 | C(24)-C(19)-C(14) | 124.1732 | 120 | | 76 | C(24)-C(19)-C(18) | 120.434 | 120 | | 77 | C(14)-C(19)-C(18) | 114.4563 | 120 | | 78 | C(21)-C(18)-C(19) | 123.9331 | 120 | | 79 | C(21)-C(18)-N(17) | 126.1831 | 120 | | 80 | C(19)-C(18)-N(17) | 109.7946 | 120 | | 81 | H(44)-N(17)-C(18) | 126.029 | 118 | | 82 | H(44)-N(17)-C(16) | 126.0518 | 118 | | 83 | C(18)-N(17)-C(16) | 107.8705 | | | 84 | O(20)-C(16)-N(17) | 122.4042 | 122.6 | | 85 | O(20)-C(16)-C(14) | 123.6108 | 123 | | 86 | N(17)-C(16)-C(14) | 113.7879 | 122 | | 87 | C(29)-C(15)-C(26) | 101.2183 | 117.6 | | 88 | C(29)-C(15)-N(3) | 129.5068 | 120 | | 89 | C(26)-C(15)-N(3) | 129.128 | 120 | | 90 | C(19)-C(14)-C(16) | 93.7144 | 117.6 | | 91 | C(19)-C(14)-N(9) | 101.1826 | 120 | | 92 | C(16)-C(14)-N(9) | 103.5499 | 120 | | 93 | Zr(4)-N(9)-C(14) | 104.5285 | | | 94 | Zr(4)-N(9)-C(8) | 111.1129 | | | 95 | C(14)-N(9)-C(8) | 111.1476 | | | 96 | H(43)-C(8)-C(25) | 108.1727 | 109.39 | | 97 | H(43)-C(8)-N(9) | 109.7641 | 107.5 | | 98 | H(43)-C(8)-C(7) | 106.4941 | 107.9 | | 99 | C(25)-C(8)-N(9) | 111.9987 | | | 100 | C(25)-C(8)-C(7) | 113.8847 | 109.9 | | 101 | N(9)-C(8)-C(7) | 106.3523 | | | 102 | O(12)-C(7)-C(8) | 125.0648 | 122.5 | | 103 | O(12)-C(7)-O(6) | 124.6366 | 122 | | 104 | C(8)-C(7)-O(6) | 110.2827 | 107.1 | | 105 | Zr(4)-O(6)-C(7) | 111.3282 | | | 106 | Zr(4)-O(5)-C(1) | 114.0377 | | | 107 | N(3)-Zr(4)-O(5) | 80.1135 | | | 108 | N(3)-Zr(4)-O(6) | 128.6218 | | | 109 | N(3)-Zr(4)-N(9) | 149.0865 | | | 110 | N(3)-Zr(4)-Cl(11) | 88.0663 | | | 111 | N(3)-Zr(4)-Cl(10) | 84.2757 | | | 112 | O(5)-Zr(4)-O(6) | 148.2304 | | | 113 | O(5)-Zr(4)-N(9) | 78.2701 | | | 114 | O(5)-Zr(4)-Cl(11) | 85.1672 | | | 115 | O(5)-Zr(4)-Cl(10) | 116.7647 | | | 116 | O(6)-Zr(4)-N(9) | 78.9572 | | | 117 | O(6)-Zr(4)-Cl(11) | 82.9908 | | | 118 | O(6)-Zr(4)-Cl(10) | 83.2655 | | | 119 | N(9)-Zr(4)-Cl(11) | 111.6987 | | | 120 | N(9)-Zr(4)-Cl(10) | 86.0092 | | | 121 | Cl(11)-Zr(4)-Cl(10) | 154.9219 | | | 122 | Zr(4)-N(3)-C(15) | 121.0647 | | | 123 | Zr(4)-N(3)-C(2) | 107.937 | | | 124 | C(15)-N(3)-C(2) | 120.234 | | | 125 | H(42)-C(2)-C(35) | 110.432 | 109.39 | | 126 | H(42)-C(2)-N(3) | 106.5807 | 107.5 | | 127 | H(42)-C(2)-C(1) | 102.9891 | 107.9 | | 128 | C(35)-C(2)-N(3) | 118.1743 | | | 129 | C(35)-C(2)-C(1) | 109.8863 | 109.9 | | 130 | N(3)-C(2)-C(1) | 107.6576 | | | 131 | O(13)-C(1)-O(5) | 124.3628 | 122 | | 132 | O(13)-C(1)-C(2) | 123.8243 | 122.5 | | 133 | O(5)-C(1)-C(2) | 111.734 | 107.1 |
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