Research Article

Synthesis of New Zirconium(IV) Complexes with Amino Acid Schiff Bases: Spectral, Molecular Modeling, and Fluorescence Studies

Table 1

Various Bond Lengths of Compound [Zr(L4)2Cl2].

S. No.AtomsActual (Å)Optimal (Å)

1Zr(4)-N(3)2.1381
2C(41)-H(66)1.11311.113
3C(41)-H(65)1.11261.113
4C(39)-H(64)1.11371.113
5C(39)-H(63)1.11531.113
6C(38)-H(62)1.11251.113
7C(38)-H(61)1.11351.113
8C(38)-H(60)1.11271.113
9C(36)-H(59)1.11321.113
10C(36)-H(58)1.11411.113
11C(35)-H(57)1.11421.113
12C(35)-H(56)1.11321.113
13C(34)-H(55)1.09391.1
14C(33)-H(54)1.10231.1
15C(32)-H(53)1.10231.1
16C(31)-H(52)1.10161.1
17N(27)-H(51)1.04441.05
18C(25)-H(50)1.11591.113
19C(25)-H(49)1.11461.113
20C(24)-H(48)1.10121.1
21C(23)-H(47)1.10611.1
22C(22)-H(46)1.10491.1
23C(21)-H(45)1.10121.1
24N(17)-H(44)1.04461.05
25C(8)-H(43)1.11381.113
26C(2)-H(42)1.11651.113
27S(40)-C(41)1.81671.815
28C(39)-S(40)1.82361.815
29C(25)-C(39)1.53881.523
30S(37)-C(38)1.81421.815
31C(36)-S(37)1.82551.815
32C(35)-C(36)1.53931.523
33N(9)-Zr(4)2.1345
34Zr(4)-O(5)2.0916
35C(2)-C(35)1.54861.523
36C(34)-C(29)1.40141.42
37C(33)-C(34)1.39781.42
38C(32)-C(33)1.39941.42
39C(31)-C(32)1.39291.42
40C(28)-C(31)1.39711.42
41C(26)-O(30)1.22931.208
42C(29)-C(15)1.47741.503
43C(28)-C(29)1.40771.42
44N(27)-C(28)1.39281.462
45C(26)-N(27)1.36781.462
46C(15)-C(26)1.51411.517
47C(8)-C(25)1.53981.523
48C(24)-C(19)1.48321.42
49C(23)-C(24)1.51341.42
50C(22)-C(23)1.51491.42
51C(21)-C(22)1.50921.42
52C(18)-C(21)1.48451.42
53C(16)-O(20)1.30981.208
54C(19)-C(14)1.51931.503
55C(18)-C(19)1.3741.42
56N(17)-C(18)1.34761.462
57C(16)-N(17)1.39031.462
58C(14)-C(16)1.55031.517
59N(3)-C(15)1.29881.26
60N(9)-C(14)2.18821.26
61C(1)-O(13)1.21421.208
62C(7)-O(12)1.21171.208
63Zr(4)-Cl(11)2.4423
64Zr(4)-Cl(10)2.4453
65C(8)-N(9)1.49681.47
66C(7)-C(8)1.52791.509
67O(6)-C(7)1.35941.338
68C(41)-H(67)1.11291.113
69O(5)-C(1)1.35511.338
70Zr(4)-O(6)2.0914
71C(2)-N(3)1.50321.47
72C(1)-C(2)1.52921.509