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Updated: Jun 21, 2025

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用可极化连续模型模拟溶剂极化和双极性的模拟

Rodrigo Ormazábal-Toledo1, Marcos Caroli Rezende2, Matías Vidal2

  • 1Departamento de Química Orgánica y Fisicoquímica, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Dr. Carlos Lorca Tobar 964, Independencia, Región Metropolitana, Casilla 233, Santiago 8380494, Chile.

The journal of physical chemistry. B
|July 11, 2024
PubMed
概括

极化连续模型 (PCM) 准确地模拟了一些染料的非特异性溶剂效应,但与特定的相互作用 (如结合) 进行斗争. 在TD-DFT计算中,当溶剂极性和极化性显著影响solvatochromism时,发现了局限性.

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