Ga((SC6H4-2-PPh2)-κ2S,P)((SC6H4-2-PPh3)-κS) | 1085289-95-7

• 英文名称: Ga((SC6H4-2-PPh2)-κ2S,P)((SC6H4-2-PPh3)-κS)
• CAS: 1085289-95-7
• 化学式: C₅₄H₄₂GaP₃S₃
• 分子量: 949.77
• InChiKey: KBXXGLSVWUCJEP-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  Ga((SC6H4-2-PPh2)-κ2S,P)((SC6H4-2-PPh3)-κS) 、 三甲基镓 以96%的产率得到GaMe2((SC6H4-2-PPh2)-κ2S,P)
  参考文献：
  名称：

  When Arsine Makes the Difference: Chelating Phosphino and Bridging Arsinoarylthiolato Gallium Complexes

  摘要：

  The (organo)gallium compounds GaCl{(SC6H4-2-PPh2)-kappa S-2,P}(2) (1), Ga{(SC6H4-2-PPh2)-kappa S-2,P[(SC6H4-2-PPh2)-kappa S}(2) (2), GaMe2{(SC6H4-2-PPh2)-kappa S-2} (3), (GaBu2)-Bu-t{(SC6H4-2-PPh2)-kappa S-2,P) (4), (GaBu)-Bu-t((SC6H4-2-PPh2)-kappa S-2,P}{(SC6H4-2-PPh2)-kappa S) (5), [GaMe2{(mu(2)-SC6H4-2-AsPh2)-kappa S}](2) (6), and (GaBu)-Bu-t{(SC6H4-2-AsPh2)-kappa S-2,As}{(SC6H4-2-AsPh2)-kappa S} (7) were obtained from the reaction of 2-EPh2C6H4SH (E = P (PSH), As (AsSH)) with GaCl3 (1, 2) or GaR3 (R = Me, Bu-t; 3-7) in different molar ratios and under different reaction conditions. Compound 2 was also obtained from Li(PS) and GaCl3 (3.5:1). While a monomeric structure with a chelating phosphinoarylthiolato ligand is observed in GaMe2{SC6H4-2-PPh2)-kappa S-2,P} (3), a dimeric arsinoarylthiolato-bridged complex [GaMe2[(mu(2)-SC6H4-2-AsPh2)-kappa S}](2) (6) is obtained with the corresponding Ass(-) ligand. B3LYP/6-31G(d) calculations show that although the dimer is thermodynamically favored for both ligands, the formation of 3 is due to the combination of higher stability of the chelate compared with the monodentate phosphorus ligand and a higher barrier for the ring opening of the PS- than of the AsS- chelate.

  DOI：

  10.1021/ic801582b
• 作为产物：
  描述：

  氯化镓 、 2-(二苯基膦基)苯硫酚 在 (C₂H₅)3N 作用下， 以 甲醇 为溶剂， 以84%的产率得到Ga((SC6H4-2-PPh2)-κ2S,P)((SC6H4-2-PPh3)-κS)
  参考文献：
  名称：

  When Arsine Makes the Difference: Chelating Phosphino and Bridging Arsinoarylthiolato Gallium Complexes

  摘要：

  The (organo)gallium compounds GaCl{(SC6H4-2-PPh2)-kappa S-2,P}(2) (1), Ga{(SC6H4-2-PPh2)-kappa S-2,P[(SC6H4-2-PPh2)-kappa S}(2) (2), GaMe2{(SC6H4-2-PPh2)-kappa S-2} (3), (GaBu2)-Bu-t{(SC6H4-2-PPh2)-kappa S-2,P) (4), (GaBu)-Bu-t((SC6H4-2-PPh2)-kappa S-2,P}{(SC6H4-2-PPh2)-kappa S) (5), [GaMe2{(mu(2)-SC6H4-2-AsPh2)-kappa S}](2) (6), and (GaBu)-Bu-t{(SC6H4-2-AsPh2)-kappa S-2,As}{(SC6H4-2-AsPh2)-kappa S} (7) were obtained from the reaction of 2-EPh2C6H4SH (E = P (PSH), As (AsSH)) with GaCl3 (1, 2) or GaR3 (R = Me, Bu-t; 3-7) in different molar ratios and under different reaction conditions. Compound 2 was also obtained from Li(PS) and GaCl3 (3.5:1). While a monomeric structure with a chelating phosphinoarylthiolato ligand is observed in GaMe2{SC6H4-2-PPh2)-kappa S-2,P} (3), a dimeric arsinoarylthiolato-bridged complex [GaMe2[(mu(2)-SC6H4-2-AsPh2)-kappa S}](2) (6) is obtained with the corresponding Ass(-) ligand. B3LYP/6-31G(d) calculations show that although the dimer is thermodynamically favored for both ligands, the formation of 3 is due to the combination of higher stability of the chelate compared with the monodentate phosphorus ligand and a higher barrier for the ring opening of the PS- than of the AsS- chelate.

  DOI：

  10.1021/ic801582b