Bioinorganic Chemistry and Applications / 2017 / Article / Tab 3 / Research Article
X-Ray Crystallographic Analysis, EPR Studies, and Computational Calculations of a Cu(II) Tetramic Acid Complex Table 3 Bond lengths in Angstroms of tetramic acid (TA) and Cu, Zn-complexes (Cu(TA-H
+ )
2 (EtOH)
2 ), (Zn(TA-H
+ )
2 (EtOH)
2 ) calculated by B3LYP method using the TZVP basis set. Atoms numbering refers to Figure
4 .
Complexes-bond length [Å] Bonds Ligand-bond length [Å] Bonds Cu-complex/B3LYP Cu-complex/X-rays Zn-complex/B3LYP Zn-complex/X-rays [37 ] B3LYP X-rays [37 ] O12–H13 1.0043 1.0809 –N–C– bonds N2–C6 1.4223 1.428 1.4208 1.4261 N1–C5 1.4269 1.4326 N2–C27 1.4191 1.420 1.4183 1.3951 N1–C27 1.4224 1.4190 N2–C3 1.4518 1.449 1.4526 1.4517 N1–C2 1.4549 1.4353 –C=O bonds C7–O8 1.2588 1.281 1.2566 1.2534 C6–O11 1.2423 1.2592 C27–O28 1.2102 1.214 1.2105 1.2219 C27–O28 1.2088 1.2124 C3–O33 1.2134 1.205 1.2139 1.2110 C2–O33 1.2105 1.2178 –C=O bond C5–O13 1.2594 1.268 1.2596 1.2528 C4–O12 1.3116 1.3138 –C–C– bonds C3–C4 1.4536 1.451 1.4536 1.4529 C2–C3 1.4554 1.4530 C4–C5 1.4113 1.394 1.4145 1.4116 C3–C4 1.3788 1.3836 C5–C6 1.4807 1.483 1.4834 1.4898 C4–C5 1.4525 1.4552 –C–C– bonds C4–C7 1.4201 1.410 1.4260 1.4306 C3–C6 1.4489 1.4416 C7–C9 1.5046 1.475 1.5057 1.5001 C6–C7 1.5001 1.4910 C6–C14 1.3473 1.332 1.3470 1.3371 C5–C14 1.3516 1.3535 C14–C16 1.4554 1.453 1.4557 1.4661 C14–C16 1.4521 1.4559 C27–C29 1.5076 1.484 1.5078 1.4969 C27–C29 1.5064 1.4964 –C–C– bonds C16–C25 1.4029 1.416 1.4029 1.3981 C16–C25 1.4036 1.4033 C16–C17 1.4042 1.397 1.4042 1.3983 C16–C17 1.4049 1.4041 C17–C19 1.3873 1.384 1.3874 1.3900 C17–C19 1.3868 1.3837 C19–C21 1.3918 1.378 1.3918 1.3859 C19–C21 1.3919 1.3816 C21–C23 1.3925 1.357 1.3925 1.3808 C21–C23 1.3928 1.3887 C23–C25 1.3868 1.391 1.3868 1.3883 C23–C25 1.3860 1.3840 Ethanol O34–C36 1.4362 1.4450 1.4543 C36–C39 1.5191 1.5167 1.4814 O34–H35 0.9647 0.96546 0.8403 –M–O– bonds6 unit M1–O13 1.9791 1.930 2.0574 2.0544 M1–O54 1.9791 1.930 2.0574 2.0544 M1–O8 1.9938 1.936 2.0782 2.0744 M1–O49 1.9938 1.936 2.0782 2.0744 M1–O34 2.4688 2.522 2.2323 2.1352 M1–O75 2.4688 2.522 2.2323 2.1352
