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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Solvation and the Excited-State Tautomerization of 7-Azaindole and 1-Azacarbazole: Computer Simulations in Water and Alcohol Solvents
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Solvation and the Excited-State Tautomerization of 7-Azaindole and 1-Azacarbazole: Computer Simulations in Water and Alcohol Solvents

机译：和7-氮杂吲哚和1-氮杂咔唑的溶剂化和激发态互变异构：水和醇溶剂中的计算机模拟

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摘要

Computer simulations are performed in order to investigate the role hydroxylic solvents play in catalyzing the excited-state tautomerization of 7-azaindole (7-AI) and 1-azacarbazole (1-AC). Classical Monte Carlo and molecular dynamics methods are used to test the idea that reaction rates in these systems are controlled primarily by the fraction of solutes that are "correctly" solvated. Assuming that correct solvation involves formation of a cyclic 1 : 1 solute-solvent complex, reactive fractions are computed for a series of eight hydroxylic solvents: methanol, ethanol, 1-propanol, 2,2,2-trifluoroethanol, 2-propanol, tert-butyl alcohol, ethylene glycol, and water. In all cases the reactive fractions so calculated are small (＜2%) and are of the correct magnitude to account for the relatively slow reaction observed in neat solvents. The underlying cause for these small reactive populations can be rationalized on the basis of the weak hydrogen bonds afforded by a cyclic arrangement. In nearly all cases these fractions correlate nicely with the observed reaction rates, thereby validating the basic picture of the solvent involvement in these reactions developed on the basis of experimental studies.
机译：为了研究羟基溶剂在催化7-氮杂吲哚（7-AI）和1-氮杂咔唑（1-AC）的激发态互变异构中的作用，进行了计算机模拟。经典的蒙特卡洛方法和分子动力学方法用于测试以下想法：这些系统中的反应速率主要由“正确”溶剂化的溶质分数控制。假设正确的溶剂化涉及形成环状1：1溶质-溶剂配合物，则计算一系列八种羟基溶剂的反应级分：甲醇，乙醇，1-丙醇，2,2,2-三氟乙醇，2-丙醇，叔酸丁醇，乙二醇和水。在所有情况下，如此计算出的反应分数均很小（＜2％），并且具有正确的大小，可以解释在纯溶剂中观察到的相对较慢的反应。可以基于循环排列提供的弱氢键来合理化这些小的反应性基团的根本原因。在几乎所有情况下，这些馏分与观察到的反应速率均具有良好的相关性，从而验证了根据实验研究得出的溶剂参与这些反应的基本情况。

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