carbon monoxide;molybdenum(2+);7-phenyl-1,4,7-dithiaphosphonane;dibromide | 187961-06-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: carbon monoxide;molybdenum(2+);7-phenyl-1,4,7-dithiaphosphonane;dibromide
• CAS: 187961-06-4
• 化学式: C₁₄H₁₇Br₂MoO₂PS₂
• 分子量: 568.142
• InChiKey: VMCOXJORVJOXKG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.8
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  carbon monoxide;molybdenum;7-phenyl-1,4,7-dithiaphosphonane 、 溴 以 二氯甲烷 为溶剂， 以67%的产率得到carbon monoxide;molybdenum(2+);7-phenyl-1,4,7-dithiaphosphonane;dibromide
  参考文献：
  名称：

  Template Synthesis and Reactions of Tricarbonylmolybdenum Phosphadithiamacrocycle Complexes

  摘要：

  Treatment of [Me(4)N](2)[PhP(CH2CH2S)(2)] with [Mo(CO)(3)(NCMe)(3)] affords the reactive intermediate [Me(4)N](2)[Mo(CO)(3){PhP(CH2CH2S)(2)}] (1), which undergoes oxidation to afford [Mo{PhP(CH2CH2S)(2)}(2)] (2). Reaction of 1 with a variety of dichloroalkanes produces [Mo(CO)(3){c-PhP(CH2CH2S)(2)X}] (X = CH2CH2, CH2CH2CH2, CH(2)CHMe or CH2CH(OH)CH2). The structure of [Mo(CO)(3){c-PhP(CH2CH2S)(2)CH2CH2}] (3) has been established by X-ray crystallography and consists of a Mo(CO)(3) fragment facially coordinated by the tridentate c-PhP(CH2CH2S)(2)CH2CH2 ligand. Reaction of 3 with bromine affords seven-coordinate [Mo(CO)(2){c-PhP(CH2CH2S)(2)CH2CH2}Br-2] (7), the X-ray crystal structure of which reveals a carbonyl-capped octahedral geometry. Treatment of 3 with sulfur results in loss of the Mo(CO)(3) fragment and is elation of c-PhPS(CH2CH2S)(2)CH2CH2 (8), the X-ray structure of which shows a nine-membered ring with the phosphorus center bearing phenyl and sulfide substituents. Reduction of 8 with sodium naphthalenide affords the parent ligand c-PhP(CH2CH2S)(2)CH2CH2. Crystal data: 2, C20H26MoP2S4, triclinic P (1) over bar, a = 8.105(3) Angstrom, b = 8.263(3) Angstrom, c = 17.663(4) Angstrom, alpha = 100.29(2)degrees, beta = 99.78(2)degrees, gamma = 98.81(2)degrees, Z = 2; 3, C15H17MoO3PS2, monoclinic P2(1)/n, a = 9.600(3) Angstrom, b = 15.594(5) Angstrom, c = 11.335(3) Angstrom, beta = 93.01(2)degrees, Z = 4; 7, C14H17Br2MoO2PS2, monoclinic P2(1)/c, a = 17.039(3) Angstrom, b = 8.686(2) Angstrom, c = 12.466(3) Angstrom, beta = 100.52(2)degrees, Z = 4; 8, C12H17PS3, monoclinic P2(1), a = 6.651(4) Angstrom, b = 7.313(2) Angstrom, c = 14.687(9) Angstrom, beta = 101.62(3)degrees, Z = 2.

  DOI：

  10.1021/ic961143i