Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)2-BA

García-Ordu?a P.; Dahaoui S.; Lecomte C.

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Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)2-BA

机译：2：1四硫富富瓦烯溴甲腈络合物（TTF）2-BA中的分子间相互作用和电荷转移

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The crystal structure of the 2:1 charge-transfer complex of tetrathiafulvalene [2,2′-bis(1,3-dithiolylidene)] and bromanil (tetrabromo-1,4-benzoquinone) [(TTF)2-BA, (C6H4S4)2-C6Br4O2] has been determined by X-ray diffraction at room temperature, 100 and 25 K. No structural phase transition occurs in the temperature range studied. The crystal is made of TTF-BA-TTF sandwich trimers. A charge-transfer estimation between donor and acceptor (0.2 e) molecules is proposed in comparison to the molecular geometries of TTF-BA and TTF and BA isolated molecules. Displacement parameters of the molecules have been modeled with the TLS formalism.

机译：四硫富瓦烯[2,2'-双（1,3-二硫代亚烷基）]和溴（四溴-1,4-苯醌）[（TTF）2-BA，（C6H4S4）的2：1电荷转移络合物的晶体结构）2-C6Br4O2]已通过X射线衍射在室温，100和25 K下测定。在研究的温度范围内未发生结构相变。晶体由TTF-BA-TTF三明治三聚体制成。与TTF-BA和TTF-BA分离分子的分子几何结构相比，提出了供体和受体（0.2 e）分子之间的电荷转移估计。分子的位移参数已使用TLS形式主义建模。

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《Acta Crystallographica, Section B. Structural Science》 |2011年第3期|共6页
作者
García-Ordu?a P.; Dahaoui S.; Lecomte C.;
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正文语种 eng
中图分类晶体学;
关键词
bromanil; charge-transfer complex; intermolecular interactions; supramolecular chemistry; tetrathiafulvalene; thermal motion analysis;

机译：溴;电荷转移配合物;分子间相互作用;超分子化学;四硫富瓦烯;热运动分析;

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1. Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)2-BA [J] . García-Ordu?a P., Dahaoui S., Lecomte C. Acta Crystallographica, Section B. Structural Science . 2011,第3期

机译：2：1四硫富富瓦烯溴甲腈络合物（TTF）2-BA中的分子间相互作用和电荷转移
2. Crystallographic investigation of temperature-induced phase transition of the tetrathiafulvalene-p-bromanil, TTF-BA charge transfer complex [J] . Pilar Garcia, Slimane Dahaoui, Pierre Fertey, Physical review. B, Condensed Matter And Materials Physics . 2005,第10期

机译：晶体学研究四硫富瓦烯-对溴，TTF-BA电荷转移复合物的温度诱导相变
3. New Molecular Charge-Transfer Salts of TM-TTF and BMDT-TTF with Thiocyanate and Selenocyanate Complex Anions [TMTTF = Tetramethyltetrathiafulvalene; BMDT-TTF = Bis(methylenedithio)tetrathiafulvalene] [J] . Marta Mas-Torrent, Scott S. Turner, Klaus Wurst, European journal of inorganic chemistry . 2003,第4期

机译：TM-TTF和BMDT-TTF与硫氰酸盐和硒酸氰酸盐配合物阴离子的新分子电荷转移盐[TMTTF =四甲基四硫富瓦烯; BMDT-TTF =双（亚甲基二硫代）四硫富瓦烯]
4. UNDERSTANDING CHARGE-TRANSFER PHENOMENA IN A CANONICAL ELECTRON DONOR-ACCEPTOR COMPLEX: TETRATHIAFULVALENE (TTF)-TETRACYANOQUINODIMETHANE (TCNQ) [C] . Changwon Park, Viktor Atalla, Sean Smith ACS National Meeting and Exhibition . 2014

机译：了解规范电子供体 - 受体复合体中的电荷转移现象：四硫甲戊二烯（TTF） - 四碳酸喹啉二甲烷（TCNQ）
5. SYNTHESES, STRUCTURES, AND PROPERTIES OF NEW MULTI-CHALCOGEN TTF DERIVATIVES, THEIR CHARGE-TRANSFER COMPLEXES AND ION-RADICAL SALTS [D] . 中野, 英之 1991

机译：新型多卤代TTF衍生物，其电荷转移复合物和离子根盐的合成，结构和性质
6. Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework [O] . Manuel Souto, Joaquín Calbo, Samuel Mañas-Valero, 2019

机译：富勒烯与中孔四硫富瓦烯基金属-有机骨架之间的电荷转移相互作用
7. Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)2-BA [O] . García-Orduña, P. 2013

机译：2：1四硫富富烯苯溴腈配合物（TTF）2-BA中的分子间相互作用和电荷转移
8. Importance of weak hydrogen bonding C-H--donor and C-H--anion interactions in governing the structural properties of organic donors BEDT-TTF and BEDO-TTF and their charge-transfer salts. [R] . Whangbo, M. H., Jung, D., Ren, J., 1989

机译：弱氢键C-H - 供体和C-H - 阴离子相互作用在控制有机供体BEDT-TTF和BEDO-TTF及其电荷转移盐的结构性质中的重要性。

Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)2-BA

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