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基于密度泛函理论（DFT）对蒽-9,10-二甲醛进行光谱、自然键轨道（NBO）、非线性光学（NLO）、自然连接性指数（NCI）、芳香性及电荷转移分析。

Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT.

作者信息

Jebasingh Kores J, Antony Danish I, Sasitha T, Gershom Stuart J, Jimla Pushpam E, Winfred Jebaraj J

机构信息

Department of Physics, Pope's College (Autonomous), Sawyerpuram, 628251, Tamilnadu, India.

Department of Chemistry, Sadakathullah Appa College (Autonomous), Tirunelveli, 627011, Tamilnadu, India.

出版信息

Heliyon. 2021 Nov 14;7(11):e08377. doi: 10.1016/j.heliyon.2021.e08377. eCollection 2021 Nov.

DOI:10.1016/j.heliyon.2021.e08377
PMID:34825087
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8605071/
Abstract

Anthracene-9,10-dicarboxaldehyde (ADCA) is a polynuclear aromatic compound that has a planar structure with double bonds which are in conjugation. The molecule is subjected to theoretical investigation with DFT/B3LYP/6-311++G(d,p) basis set to find out the electronic structural properties and stability. Theoretical and experimental vibrational analyses are carried out. NBO studies predict that the molecule has high stability. NCI interaction studies reveal that Van der Waals force and steric effect are seen in the molecule. A shaded surface map with a projection of LOL analysis pointed out that electron depletion area is seen in this molecule. The tunnelling current is more in the boundary rings than the central ring. It is docked with the protein 4COF and the binding energy is found to be -6.6 kcal/mol. Electrons excitation analysis is performed and found that local excitation takes place for the lowest five excitations. The aromaticity of the molecule is also thoroughly investigated.

摘要

蒽-9,10-二甲醛（ADCA）是一种多核芳香化合物，具有平面结构且双键共轭。使用DFT/B3LYP/6-311++G(d,p)基组对该分子进行理论研究，以探究其电子结构性质和稳定性。进行了理论和实验振动分析。NBO研究预测该分子具有高稳定性。NCI相互作用研究表明该分子中存在范德华力和空间效应。带有LOL分析投影的阴影表面图指出该分子中存在电子耗尽区域。边界环中的隧穿电流比中心环中的更多。它与蛋白质4COF对接，发现结合能为-6.6千卡/摩尔。进行了电子激发分析，发现最低的五个激发发生局部激发。还对该分子的芳香性进行了深入研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/95bfd753afac/gr12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/9db1f11b0e49/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/766be916c997/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/2b8b75b0fd1d/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/7e3ede755b7f/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/54d0252e9765/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/d1fba54dcbae/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/6a58a0ce90c4/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/509391977cc8/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/28e9aa0f2d67/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/7e1bb90cdc83/gr10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/da36fe0a1a23/gr11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/95bfd753afac/gr12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/9db1f11b0e49/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/766be916c997/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/2b8b75b0fd1d/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/7e3ede755b7f/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/54d0252e9765/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/d1fba54dcbae/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/6a58a0ce90c4/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/509391977cc8/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/28e9aa0f2d67/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/7e1bb90cdc83/gr10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/da36fe0a1a23/gr11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9207/8605071/95bfd753afac/gr12.jpg

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