Preparation and Characterization of a Diamagnetic and Dinuclear Titanium(III) Formamidinate Complex. Evidence for the Existence of a Ti-Ti Bond?
Preparation and Characterization of a Diamagnetic and Dinuclear Titanium(III) Formamidinate Complex. Evidence for the Existence of a Ti-Ti Bond?
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抗磁性双核甲脒钛(III)络合物的制备和表征。
DOI：
10.1021/ic961358s
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发表时间：
1997
影响因子：
4.6
通讯作者：
S. Gambarotta
中科院分区：
文献类型：
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作者：
Shoukang Hao;K. Feghali;S. Gambarotta
合成了含短钛-钛距离的新型抗磁性钛(III)配合物(Cync(H)NCY)(4)Ti(2)Cl(2).2THF(1)，并对其进行了结晶学表征。从头算无限制Hartree-Fock计算表明存在钛-钛键相互作用。1的晶体结构如下：C(60)H(108)N(8)Ti(2)Cl(2)O(2)，fw 1140.27，单斜晶格Pn，a=10.4688(9)，b=14.4579(9)，c=21.421(1)，β=100.227(9)°，V=3190.6(7)ä(3)，Z=2，D(Calc)=1.187 g/cm(3)，F(000)=1236，&Mgr；=3.75 cm(-)(1)，T=-158℃，R=0.074，R(W)=0.075，GOF=3.64，共观察到540个参数和4,630个反射。
The new diamagnetic Ti(III) complex (CyNC(H)NCy)(4)Ti(2)Cl(2).2THF (1) containing a short Ti-Ti distance was prepared and crystallographically characterized. Ab initio unrestricted Hartree-Fock calculations suggested the presence of a Ti-Ti bonding interaction. Crystal data for 1 are as follows: C(60)H(108)N(8)Ti(2)Cl(2)O(2), FW 1140.27, monoclinic Pn, a = 10.4688(9) Å, b = 14.4579(9) Å, c = 21.421(1) Å, beta = 100.227(9) degrees, V = 3190.6(7) Å(3), Z = 2, D(calc) = 1.187 g/cm(3), F(000) = 1236, &mgr; = 3.75 cm(-)(1), T = -158 degrees C, R = 0.074, R(w) = 0.075, GOF = 3.64 for 540 parameters and 4630 reflections out of 5771 unique reflections observed.