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| 晶體結(jié)構(gòu)屬于單斜晶系，C2/c空間群。它具有以M原子為中心的扭曲的八面體幾何構(gòu)型，配體A與M配位的原子C、 N、O分別采取順式、反式、順式構(gòu)象，這與以前報(bào)道的類似配合物的構(gòu)象一致。從圖中還可以看出：M（III）與苯環(huán)上的碳原子形成碳-金屬鍵，而不是與萘環(huán)上的碳原子形成碳-金屬鍵，并且，由配位形成的五元環(huán)（M1，C1，C6，C7，N1）平面的平均偏差為0.0608 Å，此平面與苯環(huán)（C1，C2，C3，C4，C5，C6）形成的二面角為6.5°，與噁唑雜環(huán)（N1，O1，C7-17）所形成的二面角為9.2°。由表可知：M-C鍵的平均鍵長(zhǎng)為1.997Å；M-N鍵的平均鍵長(zhǎng)為2.079Å，M-O鍵的平均鍵長(zhǎng)為 2.141Å，這是因?yàn)閺腛原子到C原子，其電負(fù)性逐漸減小，成鍵原子間的共價(jià)成分增加導(dǎo)致的。從配合物的空間堆積圖可以看出：兩個(gè)分子的萘環(huán)之間相互平行且部分重疊，兩平面間的距離為3.450Å，存在明顯的π-π相互作用。 |
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zou-yanhua
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sltmac(金幣+3): 感謝應(yīng)助~ 2011-08-10 14:11:46
yinguojie(金幣+80, 翻譯EPI+1): 辛苦了~謝謝！ 2011-08-11 16:28:16
sltmac(金幣+3): 感謝應(yīng)助~ 2011-08-10 14:11:46
yinguojie(金幣+80, 翻譯EPI+1): 辛苦了~謝謝！ 2011-08-11 16:28:16
| The coordination polymer crystallizes in the monoclinic system with space group of C2/c. The metal center is six coordinated with a slightly distorted octahedral geometry.The coordination conformation of the C, N and O atoms of the ligands adopt the cis ,trans and cis respectively,which is consistent with the similar reported complexes. It can be illustrated from the figure that the carbon-metal bond is formed between M (III) and the C atom on the benzene ring rather than the C atom on the naphthalene ring. Moreover, the average deviation of the five-membered ring formed with(M1, C1 C6, C7,, N1) is 0.0608 & Aring and the dihedral angle is 6.5 °with the benzene ring (C1, C3, C4, C2, C5, C6) and 9.2 °with the oxazole heterocyclic(N1, O1, C7-17). It shows from the table that the average bond distance of M-C is 1.997& Aring, the average bond distance of M-N is 2.079& Aring, and the average bong distance of M-O is 2.141 & Aring.The increase of the bond distance from M-C to M-N and M-O is caused by the increase of the covalent component between the coordination atoms from C to N and O of which the electronegativity decreases gradually. From the space accumulate figure, it can be seen that the naphthalene rings of two molecules are parallel and overlap with the distance of 3.450Å,and the obvious π-π interactions exist. |
2樓2011-08-10 12:55:42
dxmboy88
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sltmac(金幣+3): 感謝應(yīng)助，歡迎常來本版~ 2011-08-10 14:12:06
yinguojie(金幣+80): 辛苦了 謝謝 2011-08-11 16:28:26
sltmac(金幣+3): 感謝應(yīng)助，歡迎常來本版~ 2011-08-10 14:12:06
yinguojie(金幣+80): 辛苦了 謝謝 2011-08-11 16:28:26
|
Crystal structure belongs to the monoclinic system, C2 / c space group. It possesses the distorted octahedron geometry structure at the center of M atomic. The A and M ligands in coordination with C, N, O atoms were respectively taken cis-form, anti-form, cisoid conformation, which is consistent with the reported conformation of similar complexes. From the graph, we can see that the M (III) and the carbon atom of benzene ring formed a carbon-metallic bond, but not the carbon atom of naphthalene ring. And the average deviation of the five-membered ring (M1, C1 C6, C7,, N1) plane from the coordination is 0.0608 & Aring. The dihedral angle between the above plane and benzene ring (C1, C3, C4, C2, C5, C6)is 6.5 °, and the dihedral angle between the above plane and Oxazole heterocyclic ring (N1, O1, 7-17) is 9.2 °.It indicates from the table that the average bond length of M-C is 1.997Å, the average bond length of M-N is 2.079Å, and the average bond length of M-O is 2.141Å.This is resulting from the electronegativity decreasing gradually and the covalent component of the bond atoms increasing from the O to C atom. It can be perceived from the space accumulation figure of the complexes that the naphthalene ring between two molecules is parallel and overlap, the distance between the two planes is 3.450 & Aring, with the obvious π-π interaction. |
3樓2011-08-10 13:29:38
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