在二甲溶液中减弱伦敦分散
Robert Pollice1, Marek Bot1, Ilia J Kobylianskii1
1Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 2, CH-8093 Zurich, Switzerland.
Journal of the American Chemical Society
|August 22, 2017
概括
伦敦分散力在化学中至关重要. 这项研究表明,溶剂显著削弱了这些力量,目前的计算模型无法充分捕捉溶液中的这种效应.
科学领域:
- 物理化学
- 计算化学
- 化学物理
背景情况:
- 伦敦分散力是分子相互作用的基础.
- 由于实验数据有限,在溶液中精确计算模拟具有挑战性.
- 了解溶剂对分散的影响对于准确的化学预测至关重要.
研究的目的:
- 通过实验和计算来研究伦敦分散在质子结合二次键解离中的作用.
- 量化二甲溶剂对分子间和分子内分散相互作用的影响.
- 评估目前分散的计算溶剂模型的性能.
主要方法:
- 在气体和溶液阶段对质子结合二极体的实验研究.
- 量子力学的计算.
- 对键解离能和相互作用强度的分析.
主要成果:
- 溶剂 (二甲) 显著减弱了伦敦分散 (大约 70%) 的情况.
- 溶剂不能完全消除分散.
- 最先进的隐性溶剂模型很难在这个系统中代表伦敦分散.
结论:
- 伦敦分散受到溶剂相互作用的重大影响.
- 目前的计算方法需要改进,以便在溶液中准确地进行分散建模.
- 需要进一步的研究来完善分散力的溶剂模型.
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