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闭壳层d-d机械变色[AuPh(CNPh)]配合物：量子化学电子和光学性质

Closed-shell d-d mechanochromic [AuPh(CNPh)] complex: quantum chemistry electronic and optical properties.

作者信息

Mendizabal Fernando, Ceron María Luisa, Lara Dina, Miranda-Rojas Sebastián

机构信息

Departamento de Química, Facultad de Ciencias, Universidad de Chile Casilla 653 Santiago Chile

Facultad de Ingeniería, Universidad Finis Terrae Av. Pedro de Valdivia 1509, Providencia Santiago Chile

出版信息

RSC Adv. 2024 Feb 13;14(8):5638-5647. doi: 10.1039/d3ra08935e. eCollection 2024 Feb 7.

DOI:10.1039/d3ra08935e
PMID:38352689
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10863605/
Abstract

The electronic structure, spectroscopic properties, and solid state chemistry of monomer and dimers of [AuPh(CNPh)] complex were studied at post-Hartree-Fock (MP2, SCS-MP2, and CC2) and density functional theory levels. The absorption spectra of these complexes were calculated using single excitation time-dependent (TD) methods at DFT, CC2, and SCS-CC2 levels. The influences of the bulk are accounted for at the PBE-D3 level, incorporating dispersion effects. The calculated values agree with the experimental range, where absorption and emission energies reproduce experimental trends with large Stokes shifts. The aurophilic interaction is identified as a key factor influencing the spectroscopic and structural properties of these complexes. The intermetallic interactions were found as the main factor responsible for MMCT electronic transitions in the models studied.

摘要

在哈特里 - 福克后（MP2、SCS - MP2和CC2）以及密度泛函理论水平上研究了[AuPh(CNPh)]配合物单体和二聚体的电子结构、光谱性质及固态化学。使用单激发含时（TD）方法在DFT、CC2和SCS - CC2水平上计算了这些配合物的吸收光谱。在PBE - D3水平上考虑了体相的影响，纳入了色散效应。计算值与实验范围相符，其中吸收和发射能量再现了具有大斯托克斯位移的实验趋势。亲金相互作用被确定为影响这些配合物光谱和结构性质的关键因素。在研究的模型中，金属间相互作用被发现是导致MMCT电子跃迁的主要因素。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db87/10863605/ab3fc22aae3f/d3ra08935e-f6.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db87/10863605/ab3fc22aae3f/d3ra08935e-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db87/10863605/1ce330cb2d40/d3ra08935e-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db87/10863605/98149536a00d/d3ra08935e-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db87/10863605/6386f3c3411f/d3ra08935e-f2.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db87/10863605/ab3fc22aae3f/d3ra08935e-f6.jpg

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本文引用的文献

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Closed-shell d-d in [AuCl(CNR)] and [AuCl(CO)] ( = 1, 2; R = -H, -CH, -Cy) complexes: quantum chemistry study of their electronic and optical properties.
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