Theoretical study of the allyl radical: structure and vibrational analysis
Theoretical study of the allyl radical: structure and vibrational analysis
复制标题
烯丙基自由基的理论研究：结构和振动分析
DOI：
10.1021/ja00345a002
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发表时间：
1983
影响因子：
15
通讯作者：
M. Dupuis
中科院分区：
文献类型：
--
作者：
T. Takada;M. Dupuis
用从头算多组态Hartee Fock（MCHF）波函数计算了烯丙基CH/sub 2/CHCH/sub 2/的电子结构和振动光谱.虽然Hartree-Fock（HF）模型错误地预测了非对称结构，但MCHF计算表明烯丙基自由基具有C/sub 2。nu../对称性与ESR证据雅阁。所有的正常模式的谐波振动频率的烯丙基自由基和各种氘取代的类似物的报告。最值得注意的是在760-790 cm/sup-1/处计算出的面外弯曲模式频率，预计这将产生非常强烈的烯丙基特征谱带。
The electronic structure of the allyl CH/sub 2/CHCH/sub 2/ and its vibrational spectrum have been calculated from ab initio multiconfiguration Hartee-Fock (MCHF) wave functions. While the Hartree-Fock (HF) model incorrectly predicts a nonsymmetric structure, the MCHF calculations indicate that the allyl radical has C/sub 2..nu../ symmetry in accord with ESR evidence. Harmonic vibrational frequencies of all the normal modes are reported for the allyl radical and various deuterium-substituted analogues. Most noteworthy are the out-of-plane bending mode frequencies calculated at 760-790 cm/sup -1/ which are predicted to give rise to a very intense and characteristic band of the allyl radical.