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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgerml, trimethlstannyl, and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene - IX. 3,3-Dimethyl-1-(trimethylplumbyl)cyclopropene
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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgerml, trimethlstannyl, and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene - IX. 3,3-Dimethyl-1-(trimethylplumbyl)cyclopropene

机译:3,3-二甲基环丙烯-IX的叔丁基,三甲基硅烷基,三甲基锗,三甲基锡烷基和三甲基铅基衍生物的振动光谱和从头算分析。 3,3-二甲基-1-(三甲基铅基)环丙烯

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摘要

The geometrical parameters and quantum mechanical force fields (QMFF's) of 3,3-dimethyl-1-(trimethylplumbyl)cyclopropene (I), 3,3-dimethyl-1-(t-butyl)cyclopropene (II), 3,3-dimethyl-1-(trimethylsilyl)cyclopropene (III), 3,3-dimethyl-1-(trimethylgermyl)cyclopropene(IV), and 3,3-dimethyl-1-(trimethylstannyl)cyclopropene (V) were calculated at the pseudopotential (HF/SDDA11) level. Analysis of the optimised geometrical parameters was performed. The set of scale factors for correction of the pseudopotential QMFF of III was determined using its earlier well -characterised vibrational spectrum. Transferral of the set of scale factors obtained for III to the QMFF's of I, II, IV and V was followed by calculation of the fundamental vibrational frequencies. Analysis of the results for these molecules revealed some peculiarities in the vibrational frequencies obtained at the pseudopotential level. (c) 2006 Elsevier B.V. All rights reserved.
机译:3,3-二甲基-1-(三甲基铅基)环丙烯(I),3,3-二甲基-1-(叔丁基)环丙烯(II),3,3-的几何参数和量子力学力场(QMFF)在准电势下计算二甲基-1-(三甲基甲硅烷基)环丙烯(III),3,3-二甲基-1-(三甲基锗基)环丙烯(IV)和3,3-二甲基-1-(三甲基锡烷基)环丙烯(V) HF / SDDA11)级别。对优化的几何参数进行了分析。使用其早已充分表征的振动谱来确定用于校正III的准势QMFF的比例因子集。将为III获得的比例因子集转换为I,II,IV和V的QMFF,然后计算基本振动频率。对这些分子的结果进行分析后发现,在伪电势水平下获得的振动频率具有一些特殊性。 (c)2006 Elsevier B.V.保留所有权利。

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