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Bis(CBT)palladium(II) Derivatives (CBT = m-carborane-1-thiolate): Synthesis, Molecular Structure, and Physicochemical Properties of cis-[(bipy)Pd(CBT)2] and trans-[(py)2Pd(CBT)2]
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2021-07-06 , DOI: 10.1021/acs.inorgchem.1c01092 Noemi Bellucci 1 , Maria Pia Donzello 1 , Mario Amati 2 , Elisa Viola 1 , Corrado Rizzoli 3 , Claudio Ercolani 1 , Giampaolo Ricciardi 4 , Angela Rosa 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2021-07-06 , DOI: 10.1021/acs.inorgchem.1c01092 Noemi Bellucci 1 , Maria Pia Donzello 1 , Mario Amati 2 , Elisa Viola 1 , Corrado Rizzoli 3 , Claudio Ercolani 1 , Giampaolo Ricciardi 4 , Angela Rosa 2
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The new synthesized PdII complex cis-[(bipy)Pd(CBT)2] (bipy = 2,2′-bipyridyl; CBT = m-carborane-1-thiolate anion), which is a potential BNCT (boron neutron capture therapy) agent and of structure elucidated by single-crystal X-ray work, has been studied by infrared (IR) and ultraviolet–visible light (UV–vis) spectra and its properties compared with those of the previously reported and also the structurally characterized analogue trans-[(py)2Pd(CBT)2]. This trans species, prepared via a direct method, was previously isolated from a pyridine solution, consequent to the occurring releasing of the external Pd(CBT)2 moieties of the porphyrazine macrocycle [{Pd(CBT)2}4LZn]·xH2O (L = tetrakis-2,3-[5,6-di(2-pyridyl)pyrazino]porphyrazinato anion), which is an active photosensitizer in photodynamic therapy (PDT) and a potential bimodal PDT/BNCT agent. The UV-vis spectral behavior of both cis and trans species in CHCl3 solution and in the gas phase has been examined in detail by density functional theory (DFT) and time-dependent density functional theory (TDDFT) studies devoted to explain their distinct behavior observed in the region of 400–500 nm, as determined by the presence in the cis structure of a vicinal arrangement of the two CBT groups, an ensemble of results closely similar to those observed for the macrocycles [{Pd(CBT)2}4LM]·xH2O (M = MgII(H2O), ZnII, PdII). It has also been experimentally proved the tendency of the cis isomer in CHCl3/pyridine solution to be changed to the respective trans analogue, with conversion occurring in two steps, as interpreted by detailed DFT studies.
中文翻译：
双(CBT)钯(II)衍生物（CBT = m -carborane-1-thiolate）：顺式-[(bipy)Pd(CBT) 2 ]和反式-[(py) 2 的合成、分子结构和物理化学性质钯(CBT) 2 ]
新合成的 Pd II络合物cis -[(bipy)Pd(CBT) 2 ] (bipy = 2,2'- bipyridyl ; CBT = m -carborane-1-thiolate anion)，这是一种潜在的 BNCT（硼中子俘获疗法） ) 剂和通过单晶 X 射线工作阐明的结构，已通过红外 (IR) 和紫外-可见光 (UV-vis) 光谱及其性质与先前报道的性质以及结构表征的类似物进行了研究反式-[(py) 2 Pd(CBT) 2 ]。此反式物种，经由直接方法制备，先前从吡啶溶液中分离，因之到发生的外部的Pd释放（CBT）2卟啉大环 [{Pd(CBT) 2 } 4 LZn]· x H 2 O (L = 四基-2,3-[5,6-二(2-吡啶基)吡嗪基]卟啉基阴离子)的部分，它是一种光动力疗法 (PDT) 中的活性光敏剂和潜在的双峰 PDT/BNCT 剂。密度泛函理论 (DFT) 和瞬态密度泛函理论 (TDDFT) 研究致力于解释它们的不同行为，详细研究了CHCl 3溶液和气相中顺式和反式物种的紫外-可见光谱行为在 400-500 nm 范围内观察到，这取决于顺式中的存在两个 CBT 基团的邻位排列的结构，一组结果与观察到的大环 [{Pd(CBT) 2 } 4 LM]· x H 2 O (M = Mg II (H 2 O))非常相似， Zn II、Pd II )。还通过实验证明，CHCl 3 /吡啶溶液中的顺式异构体倾向于变成各自的反式类似物，转化发生在两个步骤中，正如详细的 DFT 研究所解释的那样。
更新日期：2021-07-19
中文翻译：
双(CBT)钯(II)衍生物（CBT = m -carborane-1-thiolate）：顺式-[(bipy)Pd(CBT) 2 ]和反式-[(py) 2 的合成、分子结构和物理化学性质钯(CBT) 2 ]
新合成的 Pd II络合物cis -[(bipy)Pd(CBT) 2 ] (bipy = 2,2'- bipyridyl ; CBT = m -carborane-1-thiolate anion)，这是一种潜在的 BNCT（硼中子俘获疗法） ) 剂和通过单晶 X 射线工作阐明的结构，已通过红外 (IR) 和紫外-可见光 (UV-vis) 光谱及其性质与先前报道的性质以及结构表征的类似物进行了研究反式-[(py) 2 Pd(CBT) 2 ]。此反式物种，经由直接方法制备，先前从吡啶溶液中分离，因之到发生的外部的Pd释放（CBT）2卟啉大环 [{Pd(CBT) 2 } 4 LZn]· x H 2 O (L = 四基-2,3-[5,6-二(2-吡啶基)吡嗪基]卟啉基阴离子)的部分，它是一种光动力疗法 (PDT) 中的活性光敏剂和潜在的双峰 PDT/BNCT 剂。密度泛函理论 (DFT) 和瞬态密度泛函理论 (TDDFT) 研究致力于解释它们的不同行为，详细研究了CHCl 3溶液和气相中顺式和反式物种的紫外-可见光谱行为在 400-500 nm 范围内观察到，这取决于顺式中的存在两个 CBT 基团的邻位排列的结构，一组结果与观察到的大环 [{Pd(CBT) 2 } 4 LM]· x H 2 O (M = Mg II (H 2 O))非常相似， Zn II、Pd II )。还通过实验证明，CHCl 3 /吡啶溶液中的顺式异构体倾向于变成各自的反式类似物，转化发生在两个步骤中，正如详细的 DFT 研究所解释的那样。
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