Using the Intermolecular Interaction Index to Understand the Change in Boiling Points of Alkanes (Journal Article)
Cao, Chao-Tun
Using the Intermolecular Interaction Index to Understand the Change in Boiling Points of Alkanes (Journal Article) - Washington DC : American Chemical Society , 2023 - 3652–3658p. - Journal of Chemical Society , Volume 100: Number 9, September 2023 .
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Abstract: By organizing an extracurricular seminar, based on the analysis of the intermolecular dispersion action in normal alkanes, a new topological index (named “Intermolecular Interaction Index (IMI)”) was proposed to express the intermolecular dispersion force. The IMI has an excellent linear relationship with the boiling point (Tb) of normal alkanes containing carbon atoms C2–C40 (standard error only 0.87 K). For Tb of branched alkane isomers, only the addition of a parameter ΔAOEI (“average odd–even index difference”) is needed to establish the correlation equation. The seminar activity promotes students’ ability for molecular structure–property reasoning and provides students with a preliminary understanding of the molecular graph, topological index, and principle of development of quantitative structure–property relationship (QSPR) models.
0021-9584
University Course| Organic Chemistry| Alkanes| Boiling Point| Intermolecular Interaction Force| Topological Index| Chemical Engineering
Using the Intermolecular Interaction Index to Understand the Change in Boiling Points of Alkanes (Journal Article) - Washington DC : American Chemical Society , 2023 - 3652–3658p. - Journal of Chemical Society , Volume 100: Number 9, September 2023 .
***______________***
Abstract: By organizing an extracurricular seminar, based on the analysis of the intermolecular dispersion action in normal alkanes, a new topological index (named “Intermolecular Interaction Index (IMI)”) was proposed to express the intermolecular dispersion force. The IMI has an excellent linear relationship with the boiling point (Tb) of normal alkanes containing carbon atoms C2–C40 (standard error only 0.87 K). For Tb of branched alkane isomers, only the addition of a parameter ΔAOEI (“average odd–even index difference”) is needed to establish the correlation equation. The seminar activity promotes students’ ability for molecular structure–property reasoning and provides students with a preliminary understanding of the molecular graph, topological index, and principle of development of quantitative structure–property relationship (QSPR) models.
0021-9584
University Course| Organic Chemistry| Alkanes| Boiling Point| Intermolecular Interaction Force| Topological Index| Chemical Engineering