Carbohydrates and quantum chemistry: how useful is this combination?
Carbohydrates and quantum chemistry: how useful is this combination?
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碳水化合物和量子化学：这种组合有多大用处？
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
C. O. D. Silva
中科院分区：
文献类型：
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作者：
C. O. D. Silva
在这项工作中，报告了三个说明性的情况，说明如何成功地利用量子力学来描述碳水化合物的重要性质，碳水化合物是自然界中发现的一类非常大且用途广泛的化合物。量子力学比任何其他理论方法都能更好地对决定生物介质中此类分子行为的主要立体电子效应进行适当的量化描述。这种说法得到了讨论的二糖构象工作、水溶液中葡萄糖变旋过程的速率系数以及水溶液中葡萄糖每个构象异构体的旋光值的支持。
In this work three illustrative situations are reported of how quantum mechanics can be successfully employed to describe important properties of carbohydrates, a very large and versatile class of compounds found in nature. A proper quantified description of the main stereoelectronic effects that determine the behaviour of such molecules in the biological medium is offered by quantum mechanics better than any other theoretical approach. Such statement is supported by the conformational work discussed for disaccharides, by the rate coefficients found in aqueous solution for the glucose mutarotation process and still for the optical rotation values found for each conformer of glucose in aqueous solution.