Quantum-chemical study of the spin transition complex [Fe(bt) _2(NCS)_2] (bt=2,2′-bithiazoline)

Qu Y.

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Quantum-chemical study of the spin transition complex [Fe(bt) _2(NCS)_2] (bt=2,2′-bithiazoline)

机译：自旋跃迁复合物[Fe（bt）_2（NCS）_2]（bt = 2,2'-bithiazoline）的量子化学研究

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The spin crossover compound [Fe(bt)_2(NCS)_2] has been studied by several density functionals and basis sets. In the calculation, optimized geometries of the compound in the low-, intermediate-, and high-spin states, the vibrational modes and IR spectra, spin splittings energies, excited states, and UV/vis absorption spectra were obtained.

机译：自旋交联化合物[Fe（bt）_2（NCS）_2]已通过几种密度泛函和基集进行了研究。在计算中，获得了低，中和高自旋态化合物的最佳几何构型，振动模式和IR光谱，自旋分裂能，激发态以及UV / vis吸收光谱。

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《International Journal of Quantum Chemistry》 |2013年第8期|共6页
作者
Qu Y.;
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density functional theory; Excited states; low-spin-high-spin splitting energies; spin crossover; UV/vis absorption spectroscopy; vibrational spectroscopy;

机译：密度泛函理论;激发态;低自旋-高自旋分裂能;自旋交叉;紫外/可见吸收光谱;振动光谱;

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1. Quantum-chemical study of the spin transition complex [Fe(bt) _2(NCS)_2] (bt=2,2′-bithiazoline) [J] . Qu Y. International Journal of Quantum Chemistry . 2013,第7a8期

机译：自旋跃迁复合物[Fe（bt）_2（NCS）_2]（bt = 2,2'-bithiazoline）的量子化学研究
2. Mossbauer Investigation of the Photoexcited Spin States and Crystal Structure Analysis of the Spin-Crossover Dinuclear Complex [{Fe(bt)(NCS)_2}_2bpym] (bt=2,2-Bithiazoline,bpym=2,2'-Bipyrimidine) [J] . Ana B.Gaspar, Vadim Ksenofontov, Sergey Reiman Chemistry: A European journal . 2006,第36期

机译：光激发自旋态的Mossbauer研究和自旋交叉双核配合物[{Fe（bt）（NCS）_2} _2bpym]（bt = 2,2-Bithiazoline，bpym = 2,2'-Bipyrimidine）的晶体结构分析
3. SPIN CROSSOVER IN THE 2,2'-BIPYRIMIDINE-(BPYM-) BRIDGED IRON(II) COMPLEXES [FE(L)(NCX)(2)](2)(BPYM) (L=2,2'-BITHIAZOLINE (BT) AND BPYM X=S, SE) - X-RAY ABSORPTION SPECTROSCOPY, MAGNETIC SUSCEPTIBILITY, CALORIMETRIC, AND MOSSBAUER SPECTROSCOPY STUDIES [J] . Real JA., Bousseksou A., Verdaguer M., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1997,第3期

机译：2,2'-双嘧啶-（BPYM-）桥接铁（II）络合物中的自旋交联[FE（L）（NCX）（2）]（2）（BPYM）（L = 2,2'-双噻唑啉（BT ）和BPYM X = S，SE）-X射线吸收光谱，磁化率，量热法和MOSSBAUER光谱学
4. Rate-dependent light-induced thermal hysteresis of Fe(PM-BiA)_2(NCS)_2 spin transition complex [C] . Cristian Enachescu, Radu Tanasa, Alexandru Stancu Annual Conference on Magnetism and Magnetic Materials . 2005

机译：Fe（PM-BIA）_2（NCS）_2旋转转变复合物的速率依赖性光诱导的热滞后
5. Mechanistic studies on electron-transfer reactions from zero-valent ruthenium complexes to organic or inorganic acceptors: Isolation, characterization, and reactivity of the products obtained upon oxidation. [D] . Skoog, Steven John. 1997

机译：从零价钌络合物到有机或无机受体的电子转移反应的机理研究：氧化所得产物的分离，表征和反应性。
6. A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-45-dihydro-1H-124-triazol-5-one and Its Derivatives [O] . Hubert Jean Nono, Désiré Bikélé Mama, Julius Numbonui Ghogomu, 2017

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7. Pressure Effect and Crystal Structure Reinvestigations on the Spin Crossover System: Fe(bt)2(NCS)2 (bt = 2, 2-bithiazoline) Polymorphs A and B [O] . -1

机译：旋转交叉系统的压力效应和晶体结构重新调用：Fe（BT）2（NCS）2（Bt = 2,2-唑啉）多晶型物A和B.

Quantum-chemical study of the spin transition complex [Fe(bt) _2(NCS)_2] (bt=2,2′-bithiazoline)

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