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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Isomers of Protonated Octane, C_8H_(19)~+
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Isomers of Protonated Octane, C_8H_(19)~+

机译：质子化辛烷的异构体，C_8H_（19）〜+

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摘要

Ab initio calculations at the MP2/6-31 G(d) level of theory have been performed to determine the geometries and relative energies of many isomers of protonated octane (alsko known as octonium or octanium ions). Five of the 18 structural isomers of octane were considered for protonation, as they provided C-C bonds containing all possible combination of carbon substitution types (quaternary-tertiary, quaternary-secondary, etc.). All resulting isomers of C_8H_(19)~+ feature either a CHC or a CHH 3-center-2-electron (3c2e) bond, although barrierless dissociation into an ion-molecule complex was very common. Octonium ion properties such as relative energies, 3c2e bond geometries, Mulliken partial charges, and the frequency of the most intense infrared absorption, have also been calculated. Each property is correlated to the level of substitution of C atoms in the 3c2e bond. The proton affinities of individual bonds in octane range from 154 to 187 kcal mol~(-1) for C-C bonds and 139 to 150 kcal mol~(-1) for C-H bonds. Alkanium (carbonium) ions of greater than four carbons have never before been studied in this depth.
机译：已执行理论上MP2 / 6-31 G（d）级别的从头计算，以确定质子化辛烷（也称为或or离子）的许多异构体的几何形状和相对能量。辛烷的18种结构异构体中有5种被认为可以进行质子化，因为它们提供的C-C键包含碳取代类型（季-叔，季-二次等）的所有可能组合。尽管无障碍离解成离子-分子络合物非常普遍，但所有C_8H_（19）+的异构体均具有CHC或CHH 3-中心-2-电子（3c2e）键。还已经计算出了诸如相对能量，3c2e键的几何形状，Mulliken部分电荷以及最强烈的红外吸收频率之类的八价离子特性。每个属性都与3c2e键中C原子的取代水平相关。辛烷中单个键的质子亲和力对于C-C键为154至187 kcal mol〜（-1），对于C-H键为139至150 kcal mol〜（-1）。从来没有在此深度研究过大于四个碳的碱（碳）离子。

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