Influence of chelate ring type on chelate–chelate and chelate–aryl stacking: the case of nickel bis(dithiolene)†,Physical Chemistry Chemical Physics

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Influence of chelate ring type on chelate–chelate and chelate–aryl stacking: the case of nickel bis(dithiolene)†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-11-28 00:00:00 , DOI: 10.1039/c8cp06312e
Dušan P. Malenov _{1,

2,

3,

4,

5} , Dušan Ž. Veljković _{1,

2,

3,

4} , Michael B. Hall _{5,

6,

7,

8} , Edward N. Brothers _{5,

9,

10,

11} , Snežana D. Zarić _{1,

2,

3,

4,

5}

Affiliation

Chelate–aryl and chelate–chelate stacking interactions of nickel bis(dithiolene) were studied at the CCSD(T)/CBS and DFT levels. The strongest chelate–aryl stacking interaction between nickel bis(dithiolene) and benzene has a CCSD(T)/CBS stacking energy of −5.60 kcal mol⁻¹. The strongest chelate–chelate stacking interactions between two nickel bis(dithiolenes) has a CCSD(T)/CBS stacking energy of −10.34 kcal mol⁻¹. The most stable chelate–aryl stacking has the benzene center above the nickel atom, while the most stable chelate–chelate dithiolene stacking has the chelate center above the nickel atom. Comparison of chelate–aryl stacking interactions of dithiolene and acac-type nickel chelate shows similar strength. However, chelate–chelate stacking is stronger for dithiolene nickel chelate than for acac-type nickel chelate, which has a CCSD(T)/CBS interaction energy of −9.50 kcal mol⁻¹.

中文翻译：

螯合环类型对螯合-螯合和螯合-芳基堆积的影响：双（二硫代镍）镍的情况†

在CCSD（T）/ CBS和DFT水平下研究了双（二硫代镍）镍的螯合-芳基和螯合-螯合物的相互作用。双（二硫代烯）镍与苯之间最强的螯合芳基堆积相互作用的CCSD（T）/ CBS堆积能量为-5.60 kcal mol ^-1。两个双（二硫代镍）镍之间最强的螯合-螯合物堆积相互作用的CCSD（T）/ CBS堆积能量为-10.34 kcal mol ^-1。最稳定的螯合物-芳基堆积的苯中心位于镍原子上方，而最稳定的螯合物-螯合物二硫醇堆积的螯合中心位于镍原子上方。比较二硫代苯磺酸和acac型镍螯合物的螯合物-芳基堆积相互作用显示出相似的强度。但是，二硫代镍螯合物的螯合物-螯合物的堆积要比acac型镍螯合物的更强，后者的CCSD（T）/ CBS相互作用能为-9.50 kcal mol ^-1。

更新日期：2018-11-28

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