Conformational dependence of the isolated C-D stretching and CHD rocking vibrations of selectively monodeuterated alkyl chains as proved by conformational polymorphism of1-bromopentane

Keiichi Ohno; Hiroshi Yoshida; Hiroatsu Matsuura

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Conformational dependence of the isolated C-D stretching and CHD rocking vibrations of selectively monodeuterated alkyl chains as proved by conformational polymorphism of1-bromopentane

机译：1-溴戊烷的构象多态性证明选择性单氘代烷基链的孤立C-D拉伸和CHD摇摆振动的构象依赖性

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The Raman and infrared spectra of three selectively monodeuterated species of 1-bromopentane (1-bromopentane-1-d_1 -2-d_1 and -3-d_1) have been studied to examine the correlation between the isolated C-D stretching and CHD rocking vibrations and the associated local conformation of the alkyl chain. The conformational polymorphism exhibited by this compound in the crystalline solid state makes unambiguous conformational assignments of the observed bands possible. The observed C-D stretching wavenumbers have been correlated with the C-D bond lengths calculated by the ab-initio MO method, and a linear relationship has been obtained between them. The present results on monodeuterated 1-bromopentanes show that the isolated C-D stretching vibrations givedifferent wavenumbers in the 2130-2230 cm~(-1) region, depending on the position of the deuterium substitution and the local conformation in the vicinity of the C-D bond. The isolated C-D stretching vibrations have great potential to be used as a probe for studying the confbrmational state of alkyl chains. The CHD rocking vibrations also provide useful key bands to study the chain conformation.

机译：研究了1-溴戊烷（1-溴戊烷-1-d_1 -2-d_1和-3-d_1）的三种选择性单氘化物种的拉曼光谱和红外光谱，以研究孤立的CD拉伸和CHD摇摆振动与振动之间的相关性。烷基链的相关局部构象。该化合物在结晶固态中表现出的构象多态性使得观察到的谱带的明确构象分配成为可能。观察到的C-D拉伸波数已经与通过从头算MO方法计算出的C-D键长相关联，并且在它们之间获得了线性关系。目前关于单氘代1-溴戊烷的结果表明，取决于氘取代的位置和C-D键附近的局部构象，孤立的C-D拉伸振动在2130-2230 cm〜（-1）区域给出不同的波数。孤立的C-D拉伸振动具有很大的潜力，可作为研究烷基链束缚状态的探针。冠心病的摇摆振动也为研究链构象提供了有用的关键带。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |1996年第11期|共13页
作者
Keiichi Ohno; Hiroshi Yoshida; Hiroatsu Matsuura;
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正文语种 eng
中图分类分析化学;
关键词
1-Bromopentane; C-D stretching vibrations: Conformation; Polymorphism;

机译：1-溴戊烷;C-D拉伸振动：构象;多态;

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1. Conformational dependence of the isolated C-D stretching and CHD rocking vibrations of selectively monodeuterated alkyl chains as proved by conformational polymorphism of1-bromopentane [J] . Keiichi Ohno, Hiroshi Yoshida, Hiroatsu Matsuura Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 1996,第11期

机译：1-溴戊烷的构象多态性证明选择性单氘代烷基链的孤立C-D拉伸和CHD摇摆振动的构象依赖性
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Conformational dependence of the isolated C-D stretching and CHD rocking vibrations of selectively monodeuterated alkyl chains as proved by conformational polymorphism of1-bromopentane

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