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INDO方法研究了C70R2(R=OH,CH3)4种异构体的结构和稳定性,表明1,9-C70(OH)2比7,8-C70(OH)2稳定,两者能量差为38.5kJ/mol,而7,8-C70(CH3)2比1,9-C70(CH3)2能量低23.0kJ/mol.以优化构型为基础,对C70R2(R=OH,CH3)的电子光谱进行了理论预测. 相似文献
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运用密度泛函理论(DFT)方法,研究了异构体C60O[6,6]与C60O[5,6]之间的重排反应机理。结果显示: 它们之间的反应路径是经过一个过渡态没有中间体的一步反应。C60O[6,6] 转化成C60O[5,6]的反应能垒是42.7 kcal*mol-1,在反方向,C60O[5,6]转化成C60O[6,6]的反应能垒是47.3 kcal*mol-1,同时,扫描出氧原子在富勒烯C60(Ih)表面的势能面(PEC),以详细显示异构体C60O[6,6]与C60O[5,6]之间的重排反应机理。 相似文献
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C70X2(X=H, F, Cl)的稳定性和电子光谱 总被引:1,自引:0,他引:1
用INDO方法研究C70H2四种异构体的稳定性, 表明其最稳定异构体为1, 9-C70H2和7, 8-C70H2, 两者能量差为16.3KJ.mol^-^1, 与实验值及ab initio计算值接近; 光谱计算表明, 其特征吸收峰与实验值一致。在此基础上预测C70F2和C70Cl2的稳定性和电子光谱, 表明C70F2四种异构体的稳定性顺序与C70H2一致, 而C70Cl2则以21, 42-异构体最为稳定。二者的电子光谱与C70H2极其相似只是在500nm以上有细微差别。 相似文献
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Infrared-vacuum ultraviolet (IR-VUV) spectra of neutral trimethylamine dimer were measured in the 2500-3800 cm-1 region. Quantum chemical calculations were performed to identify the structure of the low-lying isomers and to assign the observed spectral features. The bands at 2975 and 2949 cm-1 were assigned to the antisymmetric C-H stretching and the band at 2823 cm-1 to the symmetric C-H stretching, respectively. The 2739 cm-1 band was due to the CH3 bending overtone, which disappeared at low IR laser power of 1 mJ/mm2. The extra band at 2773 cm-1 could be due to Fermi resonance behavior of the light isotopologue, these are often close in energy and can strongly mix through cubic terms in the potential function. Experimental and theoretical results indicate the likely coexistence of multiple structures. The peak widths of IR spectra of neutral trimethylamine dimer are not significantly affected by the structural transformation, allowing the stretching modes to be well resolved. 相似文献