Vibrational study of new Pt(II) and Pd(II) complexes with functionalized nitrogen-containing tertiary phosphine oxides. Ab initio study of ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline

Trendafilova N.; Bauer G.; Georgieva I.; Tosheva T.; Varbanov S.

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Vibrational study of new Pt(II) and Pd(II) complexes with functionalized nitrogen-containing tertiary phosphine oxides. Ab initio study of ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline

机译：新型Pt（II）和Pd（II）与功能化的含氮叔膦氧化物配合物的振动研究。从头开始研究邻，间和间二甲基膦基亚甲基氧基苯胺

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Vibrational study of new Pt(II) and Pd(II) complexes of functionalized nitrogen-containing tertiary phosphine oxides, namely ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline (o-, m- and p-dpmoa), (CH3)(2)P(O)CH2OC6H4NH2, have been presented. Geometry optimization of the ligands was performed at HF/631G* and B3LYP/6-31G* levels of the theory. Harmonic frequencies were calculated at HF/6-31G* optimized geometries. Relative gas-phase and solution-phase (H2O and CH3CN) basicities of o-, m - and p-dpmoa ligands have been determined by ab initio calculations at STO-3G level with the Onsager reaction field model. On the basis of the vibrational study, physical and analytical data it was suggested that the ligands in the complexes studied coordinate through the amino group and form square-planar platinum and palladium complexes of the general formula ML2Cl2 (M = Pt, Pd, L = o-, m- and p-dpmoa). (C) 2002 Elsevier Science B.V. All rights reserved. [References: 36]

机译：功能化的含氮叔膦氧化物的新Pt（II）和Pd（II）配合物的振动研究，即邻，间和对二甲基膦基亚甲基氧基苯胺（o-，间-和对-dpmoa）（CH3）（2已提出）P（O）CH 2 OC 6 H 4 NH 2。在理论的HF / 631G *和B3LYP / 6-31G *水平上进行配体的几何优化。谐波频率是根据HF / 6-31G *优化的几何形状计算得出的。 o-，间-和对-dpmoa配体的相对气相和液相（H2O和CH3CN）碱度已通过Onsager反应场模型在STO-3G水平上从头计算确定。在振动研究，物理和分析数据的基础上，建议研究的配合物中的配体通过氨基配位并形成通式为ML2Cl2的方平面铂和钯配合物（M = Pt，Pd，L = o-，m-和p-dpmoa）。（C）2002 Elsevier Science B.V.保留所有权利。 [参考：36]

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2003年第1期|共24页
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Trendafilova N.; Bauer G.; Georgieva I.; Tosheva T.; Varbanov S.;
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正文语种 eng
中图分类分析化学;
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Platinum(ii) and palladium(ii) complexes; Functionalized nitrogen containing tertiary phosphine oxides; Vibrational spectra (ir and raman); Ab initio study; Normal-coordinate analysis; Platinum(ii) complex; Electronic-structure; Dimerization process; Aniline; Bis(methanamine); Exchange; Monomers; State; Ir;

机译：铂（ii）和钯（ii）配合物;功能化的含氮叔膦氧化物;振动光谱（红外和拉曼光谱）;从头算;正坐标分析;铂（ii）配合物;电子结构;二聚化过程;苯胺;二甲胺;交换;单体;状态;Ir;

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1. Vibrational study of new Pt(II) and Pd(II) complexes with functionalized nitrogen-containing tertiary phosphine oxides. Ab initio study of ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline [J] . Trendafilova N., Bauer G., Georgieva I., Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2003,第1期

机译：新型Pt（II）和Pd（II）与功能化的含氮叔膦氧化物配合物的振动研究。从头开始研究邻，间和间二甲基膦基亚甲基氧基苯胺
2. Ab initio study of 1, 1-(methylphosphinylidene) bis(methanamine) and vibrational assignment of its N, N'-coordinated Pt(II) and Pd(II) chloro complexes [J] . N. Trendafilova, I. Georgieva Vibrational Spectroscopy: An International Journal devoted to Applications of Infrared and Raman Spectroscopy . 1999,第2期

机译：1，1-（甲基次膦亚基）双（甲胺）的从头算研究及其N，N'配位的Pt（II）和Pd（II）氯配合物的振动分配
3. Ab initio and density functional theory studies on vibrational spectra of palladium(II) and platinum(II) complexes of methionine and histidine: effect of theoretical methods and basis sets [J] . Yang GS, Jin C, Hong J, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2004,第13期

机译：蛋氨酸和组氨酸的钯（II）和铂（II）配合物振动光谱的从头算和密度泛函理论研究：理论方法和基础集的影响
4. Synthesis and Characterization of Mono and Mixed Ligand, Ni(II), Pd(II) and Pt(II) Complexes of S-5-Phenyl -1, 3, 4-Oxadiazole-2-yl Benzothioate with some Tertiary Diphosphines Ligands [C] . R. A. Saleh, H. A. Mohammad, T. I. Gerber, International Conference and Workshops on Basic and Applied Sciences . 2017

机译：S-5-苯基-1,3,4-二氧化氮-2-基苯并噻吩二叔二膦配体的S-5-苯基-1,3,4-二氮唑-2-基苯甲酸酯的单氧和混合配体，Ni（II），Pd（II）和Pt（II）配合物的合成及表征
5. Ab initio molecular dynamics of hydrogen-bonded systems: I. Influence of water on atmospheric reaction intermediate stability: Case study of hydroxy isoprene radical, II. Time-translation projection operators for computing temporal signatures in vibrational dynamics: Case study of the zundel cation. [D] . Dietrick, Scott M. 2011

机译：氢键体系的从头算分子动力学：I.水对大气反应中间稳定性的影响：羟基异戊二烯自由基的案例研究，II。时间平移投影算子用于计算振动动力学中的时间签名：zundel阳离子的案例研究。
6. Novel Pt(II) and Pd(II) complexes with polyamine analogues: Synthesis and vibrational analysis [O] . T.M. Silva, S. Oredsson, L. Persson, -1

机译：具有多胺类似物的新型Pt（II）和Pd（II）配合物：合成和振动分析
7. Spectroscopic studies of Lewis acid‐base complexes. III: Vibrational frequencies, assignments and normal coordinate analyses for isotopic varieties of phosphine borane and trifluorophosphine borane [O] . Taylor R. C., Rudolph R. W., Wyma R. J., 1974

机译：路易斯酸碱配合物的光谱研究。 III：磷化氢硼烷和三氟膦硼烷的同位素变体的振动频率，分配和正常坐标分析
8. Poly(Tertiary Phosphines and Arsines)- XII. Some Metal Complexes of Methylated DI- and Tri (Tertiary Phosphines). [R] . King, R. B., Zinich, J. A., Cloyd, J. C. 1974

机译：聚（叔膦和胂） - XII。一些甲基化DI-和三（叔膦）金属配合物。

Vibrational study of new Pt(II) and Pd(II) complexes with functionalized nitrogen-containing tertiary phosphine oxides. Ab initio study of ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline

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