Isomorphous Series of Pd-III-Containing Halogen-Bond Donors Exhibiting CI/Br/I Triple Halogen Isostructural Exchange

Buldakov Alexander V.; Kinzhalov Mikhail A.; Kryukova Mariya A.; Ivanov Daniil M.; Novikov Alexander S.; Smirnov Andrey S.; Starova Galina L.; Bokach Nadezhda A.; Kukushkin Vadim Yu.

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Isomorphous Series of Pd-III-Containing Halogen-Bond Donors Exhibiting CI/Br/I Triple Halogen Isostructural Exchange

机译：含有CI / Br / I三重卤素的含有PD-III的卤素键供体的同构晶体系列

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Two isomorphous series including the adducts trans[PdI2(CNC(6)H(4)4-X)(2)]center dot 2I(2) [(1-3)center dot 2I(2); X = Cl 1, Br 2, I 3] and the complexes cis-[PdCl2(CNC6H4-4-X)(PPh3)] (4-6; X = Cl 4, Br 5, I 6) were characterized by X-ray crystallography. Inspection of the X-ray diffraction data allowed the identification of halogen-bonding C-X center dot center dot center dot I-I in (1-3)center dot 2I(2) and C-X center dot center dot center dot Cl-[Pd] in 4-6 thus providing a rare example of the triple Cl/Br/I exchange of is-hole donating halogens. In accord with the conducted theoretical considerations, the strength of these XBs are in the range of 0.9-2.8 kcal/cool, and these contacts are of a noncovalent nature. The calculated maximum electrostatic potentials on the 6-hole donating X centers of CNC6H4-4-X on the 0.001 au molecular surfaces for both (1-3)center dot 2I(2) and 4-6 series are increased along with the decrease of relative XB lengths. These data are consistent with Politzer and co-workers conclusions that are based exclusively on theoretical ground.

机译：两个同构术系，包括加合物[PDI2（CNC（6）H（4）4-x）（2）]中心点2i（2）[（1-3）中心点2i（2）; X = Cl 1，Br 2，I 3]和复合物CIS-[PDCL2（CNC6H4-4-X）（PPH3）]（4-6; X = CL 4，BR 5，I 6）的特征在于X-雷晶术。检查X射线衍射数据允许识别（1-3）中央点2I（2）和CX中心点中心点中心点II的卤素键合CX中心点中心点中心DOT II -6因此提供了罕见的三重CL / Br / I交换Is-Hole掺杂的卤素的罕见实施例。根据进行的理论考虑，这些XB的强度在0.9-2.8kcal /凉爽的范围内，这些触点具有非共价性质。随着（1-3）中心点2i（2）和4-6系列的0.001 AU分子表面上的6孔捐赠X中心的计算最大静电电位随着减少而增加相对XB长度。这些数据与Politzer和同事结论一致，该协同工作人员在理论上完全基于理论基础。

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《Crystal growth & design》 |2020年第3期|共10页
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Buldakov Alexander V.; Kinzhalov Mikhail A.; Kryukova Mariya A.; Ivanov Daniil M.; Novikov Alexander S.; Smirnov Andrey S.; Starova Galina L.; Bokach Nadezhda A.; Kukushkin Vadim Yu.;
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St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

St Petersburg State Univ 7-9 Univ Skaya Nab St Petersburg 199034 Russia;

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Isomorphous Series of Pd-III-Containing Halogen-Bond Donors Exhibiting CI/Br/I Triple Halogen Isostructural Exchange

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