Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

被引：23

作者：

Ambrosetti, Matteo ^{[1
]}

Skoko, Sulejman ^{[1
]}

Giovannini, Tommaso ^{[1
]}

Cappelli, Chiara ^{[1
]}

机构：

[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2021年 / 17卷 / 11期

基金：

欧洲研究理事会;

关键词：

BROOKERS MEROCYANINE; FLUCTUATING CHARGE; SOLVENT POLARITY; LINEAR-RESPONSE; CHIROPTICAL PROPERTIES; MOLECULAR-DYNAMICS; ABSORPTION-SPECTRA; PARA-NITROANILINE; SOLUTE-SOLVENT; QM/MM APPROACH;

D O I：

10.1021/acs.jctc.1c00763

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Despite the potentialities of the quantum mechanics (QM)/fluctuating charge (FQ) approach to model the spectral properties of solvated systems, its extensive use has been hampered by the lack of reliable parametrizations of solvents other than water. In this paper, we substantially extend the applicability of QM/FQ to solvating environments of different polarities and hydrogen-bonding capabilities. The reliability and robustness of the approach are demonstrated by challenging the model to simulate solvatochromic shifts of four organic chromophores, which display large shifts when dissolved in apolar, aprotic or polar, protic solvents.

引用

收藏

页码：7146 / 7156

页数：11

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