Bis(4-methylpiperidinyl)-phenylphosphine and bis(4-benzylpiperi dinyl)-phenylphosphine: Synthesis, derivatization, molybdenum complexes and DFT calculations

?zlem Sar??z; Fatma Kandemirli; Sena ?znergiz

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Bis(4-methylpiperidinyl)-phenylphosphine and bis(4-benzylpiperi dinyl)-phenylphosphine: Synthesis, derivatization, molybdenum complexes and DFT calculations

机译：双（4-甲基哌啶基）-苯基膦和双（4-苄基哌啶基）-苯基膦：合成，衍生化，钼配合物和DFT计算

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Functionalized bis(amino)phosphines of the type PhP(NR_2)_2 have been synthesized by treating PhPCl_2 with 4-methylpiperidine or 4-benzylpiperidine. The ligands react with aqueous hydrogen peroxide, elemental sulfur or selenium to give the corresponding chalcogenides in good yield. The molybdenum complexes of the bis(amino)phosphines have been obtained. All of the compounds were obtained in good yields and were characterized by IR, NMR and elemental analysis. Quantum chemical calculations, such as HOMO-LUMO energies, Mulliken charges etc., were carried out using B3LYP/6-31G(d,p), a version of the DFT method with the standard GAUSSIAN 09 software package program for the bis(amino)phosphines and their chalcogenides. The experimental and theoretical results show that PPh(NC_5H_9CH_3)_2 (1) and PPh(NC_5H_9CH_2C_6H_5)_2 (2) are strong r-donors and have similar electronic properties.

机译：通过用4-甲基哌啶或4-苄基哌啶处理PhPCl_2，已经合成了PhP（NR_2）_2型的功能化双（氨基）膦。配体与过氧化氢水溶液，元素硫或硒反应，以高收率得到相应的硫族化物。已获得双（氨基）膦的钼配合物。所有化合物均以高收率获得，并通过IR，NMR和元素分析进行了表征。使用B3LYP / 6-31G（d，p）（一种DFT方法的版本）和用于双（氨基）的标准GAUSSIAN 09软件包程序，进行量子化学计算，例如HOMO-LUMO能量，穆里肯电荷等。膦及其硫族化物。实验和理论结果表明，PPh（NC_5H_9CH_3）_2（1）和PPh（NC_5H_9CH_2C_6H_5）_2（2）是强r-给体，具有相似的电子性质。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2014年第null期|共9页
作者
?zlem Sar??z; Fatma Kandemirli; Sena ?znergiz;
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正文语种 eng
中图分类无机化学;
关键词
Aminophosphines; Aminophosphine chalcogenides; Aminophosphine complexes; Quantum chemical calculations; DFT;

机译：氨基膦;氨基膦硫属元素化物;氨基膦配合物;量子化学计算;DFT;

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1. Bis(4-methylpiperidinyl)-phenylphosphine and bis(4-benzylpiperi dinyl)-phenylphosphine: Synthesis, derivatization, molybdenum complexes and DFT calculations [J] . ?zlem Sar??z, Fatma Kandemirli, Sena ?znergiz Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2014,第Null期

机译：双（4-甲基哌啶基）-苯基膦和双（4-苄基哌啶基）-苯基膦：合成，衍生化，钼配合物和DFT计算
2. SYNTHESIS AND CHARACTERIZATION OF QUADRUPLY BONDED DINUCLEAR MOLYBDENUM(II) COMPLEXES WITH BIS(DIPHENYLPHOSPHINOMETHYL)PHENYLPHOSPHINE AND OXIDATION OF THE TRIPHOSPHINE LIGAND [J] . Tanase T., Yamamoto Y., Igoshi T. Inorganica Chimica Acta . 1997,第1期

机译：四键结合的双（二苯基膦基次甲基）苯膦膦基二价钼（II）配合物的合成与表征及三膦配体的氧化
3. P-31 NMR and DFT studies on square-planar bis(diphenylphosphinoethyl)phenylphosphine (triphos) complexes of Pt(II) with pyridines and anilines [J] . Bortoluzzi M, Annibale G, Marangoni G, Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2006,第9期

机译：Pt（II）与吡啶和苯胺的方形平面双（二苯基膦基乙基）苯基膦（triphos）配合物的P-31 NMR和DFT研究
4. Synthesis and X-ray Structural Study on the Complexes of Silver(I) Halide with Tricyclohexylephosphine, Diphenyl-(2,4,6-trimethoxy)phenylphosphine, Phenyl-2,4,6-trimethoxyphenyl phosphine, and Tris(2,4,6-trimethoxy)phenylphosphine [C] . Effendya, A. H. White International Conference on Neutron and X-Ray Scattering . 2008

机译：用三环己磷，二苯基 - （2,4,4,4,6-三甲氧基）苯基膦，苯基-2,4,6-三甲氧基苯基膦，以及三（2,4，）银（I）卤化物的合成和X射线结构研究6-三甲氧基）苯基膦
5. Studies into selective fluorination and the coordination chemistry of alkyl iodides and the ligands meso and racemic 1,2-bis(phenylphosphine-oxide)ethane. [D] . Horvath, Michael John. 1994

机译：研究烷基碘与配体的内消旋和外消旋1,2-双（苯基膦氧化物）乙烷的选择性氟化和配位化学。
6. Synthesis crystal structure DFT calculations and Hirshfeld surface analysis of 3-butyl-26-bis(4-fluorophenyl)piperidin-4-one [O] . K. Anitha, S. Sivakumar, R. Arulraj, 2020

机译：3-丁基-26-双（4-氟苯基）哌啶丁-4-酮的合成晶体结构DFT计算和Hirshfeld表面分析
7. Bi(III) Complexes Containing Dithiocarbamate Ligands: Synthesis, Structure Elucidation by X‐ray Diffraction, Solid‐State 13 C/ 15 N NMR, and DFT Calculations [O] . Vasantha Gowda, Bipul Sarma, Anna‐Carin Larsson, 2020

机译：含有二硫代氨基甲酸配体的Bi（III）配合物：合成，通过X射线衍射，固态13c / 15n NMR和DFT计算阐明的结构阐明

Bis(4-methylpiperidinyl)-phenylphosphine and bis(4-benzylpiperi dinyl)-phenylphosphine: Synthesis, derivatization, molybdenum complexes and DFT calculations

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