| 3-乙基戊烷分子振动与构象分析 |
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| 引用本文： | 黄丽红.3-乙基戊烷分子振动与构象分析[J].四川大学学报(自然科学版),2003,40(2):338-342. |
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| 作者姓名： | 黄丽红 |
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| 作者单位： | 中国计量学院生命科学学院,杭州,310034 |
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| 摘 要： | 通过正交坐标计算与红外和拉曼光谱的对比分析，确定3—乙基戊烷分子可以很多种空间构象存在，其中存在量最大的是3种空间构象：Cs，C1，C3，并通过分子力学和量子力学半经验方法的计算，得到这3种稳定构象的相对能量。
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| 关 键 词： | 3—乙基戊烷 分子振动 空间构象 分子力学 量子力学半经验方法 相对能量 |
| 文章编号： | 0490-6756(2003)02-0338-05 |
Vibrational and Conformational Analysis of 3-Ethylpentane |
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| HUANG Li,hong.Vibrational and Conformational Analysis of 3-Ethylpentane[J].Journal of Sichuan University (Natural Science Edition),2003,40(2):338-342. |
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| Authors: | HUANG Li hong |
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| Abstract: | The Raman spectrum was determined in this research. Vibrational assignments were made for the three most abundant conformers of 3 ethylpentane with the aid of normal coordinate calculations. Molecular mechanics and semi empirical molecular orbital calculations were made in order to determine the relative energy of three conformers of 3 ethylpentane. The result shows that the C s, C 1, and C 3 conformations are more stable than the others and they are very close in stability. |
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| Keywords: | ethylpentane conformer analysis |
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