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量子力学/波动电荷协议计算溶剂化位移。

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts.

机构信息

Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

出版信息

J Chem Theory Comput. 2021 Nov 9;17(11):7146-7156. doi: 10.1021/acs.jctc.1c00763. Epub 2021 Oct 7.

DOI:10.1021/acs.jctc.1c00763
PMID:34619965
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8582258/
Abstract

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.

摘要

尽管量子力学（QM）/变化电荷（FQ）方法具有模拟溶剂化系统光谱性质的潜力，但由于缺乏除水以外的溶剂的可靠参数化，其广泛应用受到了阻碍。在本文中，我们大大扩展了 QM/FQ 方法在不同极性和氢键能力的溶剂化环境中的适用性。通过挑战模型来模拟四个有机生色团的溶剂化变色位移，证明了该方法的可靠性和稳健性，当这些生色团溶解在非极性、非质子或极性、质子溶剂中时，它们会发生大的位移。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/166075fdf5a0/ct1c00763_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/6b3bad73a981/ct1c00763_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/d84e099934c3/ct1c00763_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/cc6d41fbfc11/ct1c00763_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/53ab8b71cf9a/ct1c00763_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/dd644db12a8e/ct1c00763_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/0fd695c3b2bd/ct1c00763_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/4a750d89cbb7/ct1c00763_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/1736546cded8/ct1c00763_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/17e60d1dfdde/ct1c00763_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/2188ceb16375/ct1c00763_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/166075fdf5a0/ct1c00763_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/6b3bad73a981/ct1c00763_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/d84e099934c3/ct1c00763_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/cc6d41fbfc11/ct1c00763_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/53ab8b71cf9a/ct1c00763_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/dd644db12a8e/ct1c00763_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/0fd695c3b2bd/ct1c00763_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/4a750d89cbb7/ct1c00763_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/1736546cded8/ct1c00763_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/17e60d1dfdde/ct1c00763_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/2188ceb16375/ct1c00763_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af09/8582258/166075fdf5a0/ct1c00763_0012.jpg

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