Structural Isomers of Dihalosilanones.Theoretical Determination of Their Geometries,Spectroscopic Constants,and Potential Energy Surfaces

Magdolna Hargittai; Balaxz Reffy

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Structural Isomers of Dihalosilanones.Theoretical Determination of Their Geometries,Spectroscopic Constants,and Potential Energy Surfaces

机译：二卤代硅氮酮的结构异构体。几何，光谱常数和势能面的理论确定

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The geometries and spectroscopic constants of the dihalosilanones,F_2SiO,Cl_2SiO,Br_2SiO,and I_2SiO,and their cis-and trans-XSiOX isomers were calculated by high-level computations.The potential energy surfaces of the isomerization reactions were investigated and the transition-state structures determined,together with the isomerization and activation energies and enthalpies.It was shown that,in contrast to silanone and the hydroxysilylenes,the dihalosilanones are much more stable than their other structural isomers.Thus,even at several thousand kelvin temperatures,a common condition inside a metal halide lamp,the presence of appreciable amounts of the cis-and trans-BrSiOBr and ISiOI isomers is unlikely.

机译：通过高级计算计算了二卤代硅酮，F_2SiO，Cl_2SiO，Br_2SiO和I_2SiO以及它们的顺式和反式XSiOX异构体的几何形状和光谱常数，研究了异构化反应的势能面并研究了过渡态所确定的结构以及异构化和活化能以及焓。结果表明，与硅烷酮和羟基亚甲硅烷基相比，二卤代硅杂环壬烯比其他结构异构体要稳定得多。因此，即使在几千开尔文温度下，这也是一个常见条件在金属卤化物灯内部，不太可能存在大量的顺式和反式BrSiOBr和ISiOI异构体。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第46期|共6页
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Magdolna Hargittai; Balaxz Reffy;
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中图分类物理化学（理论化学）、化学物理学;
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1. Structural Isomers of Dihalosilanones.Theoretical Determination of Their Geometries,Spectroscopic Constants,and Potential Energy Surfaces [J] . Magdolna Hargittai, Balaxz Reffy The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第46期

机译：二卤代硅氮酮的结构异构体。几何，光谱常数和势能面的理论确定
2. COUPLED CLUSTER CALCULATIONS OF THE POTENTIAL ENERGY SURFACES AND SPECTROSCOPIC CONSTANTS OF SIF2, PF2+, SO2, PO2-, AND CLO2+ [J] . Pak Y., Woods RC. The Journal of Chemical Physics . 1996,第14期

机译：SIF2，PF2 +，SO2，PO2-和CLO2 +的势能面和光谱常数的耦合群计算
3. SPECTROSCOPIC CONSTANTS AND POTENTIAL ENERGY SURFACES FOR SILANONE (H2SIO), HYDROXYSILYLENE (HSIOH), THE HYDROXYSILYLENE DIMER, AND THE DISILYNYL RADICAL (SI2H) [J] . Ma BY., Schaefer HF., Allinger NL. The Journal of Chemical Physics . 1996,第14期

机译：硅酮（H2SIO），氢硅化氢（HSIOH），氢硅化二聚体和二甲苯基自由基（SI2H）的光谱常数和势能面
4. Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in Their S_0 and S_1 (Π, Π~*) States [C] . J. Laane, Z. Arp, S. Sakurai, Low-Lying Electronic States and Potential Energy Surfaces Symposium at the 221st National Meeting of the American Chemical Society (ACS), Mar 30-Apr 4, 2001, San Diego, California . 2001

机译：光谱法测定Indan和相关分子在S_0和S_1（Π，Π〜*）状态下平面外环振动的势能面
5. Spectroscopic determination of the potential energy surfaces of the S(0) and S(1) states of indan and 4,4-dimethyl-trans-stilbene, hydrogen bonding of p-cresol, and the van der Waals complexes of hydrochloride-3-fluoropropene . [D] . Arp, Zane Allen. 2001

机译：光谱测定茚满和4,4-二甲基-反式-二苯乙烯的S（0）和S（1）态的势能面，对甲酚的氢键以及盐酸盐-3-的范德华配合物氟丙烯。
6. Determination of formation constants and structural characterization of cyclodextrin inclusion complexes with two phenolic isomers: carvacrol and thymol [O] . Miriana Kfoury, David Landy, Steven Ruellan, 2016

机译：环糊精与两种酚醛异构体：香芹酚和百里酚的配合物的形成常数和结构表征的测定
7. Potential Energy Surfaces for Dissociation Reactions of High-Energy Isomers of N2O2 [O] . Chaban, Galina, Gordon, Mark S., Nguyen, Kiet A. 1997

机译：N2O2高能异构体离解反应的势能面
8. Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic and Bent Singlet HC2N isomers. [R] . Inostroza, N., Fortenberry, R. C., Huang, X., 2013

机译：环状和弯曲单线态HC2N异构体的同位素的振动光谱常数和基本振动频率。

Structural Isomers of Dihalosilanones.Theoretical Determination of Their Geometries,Spectroscopic Constants,and Potential Energy Surfaces

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