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Molecules
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Theoretical Design of the Structure and Reactivity of Silicon Compounds
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Theoretical Design of the Structure and Reactivity of Silicon Compounds

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 3391

Special Issue Editor

Prof. Dr. Takako Kudo

E-Mail Website
Guest Editor
Division of Pure and Applied Science, Graduate School of Science and Technology, Gunma University, Kiryu 376-8515, Japan
Interests: silicon chemistry; unsaturated compounds consisting of heavy group 14 elements; silsesquioxanes; Si/C-mixed compounds; typical elemental catalysts; ab initio molecular orbital calculations; quantum chemical calculations

Special Issue Information

Dear Colleagues,

Silicon belongs to group 14 of the periodic table. Carbon-like silicon compounds sometimes show considerably different properties (structure and reactivities, etc.) compared to those of their carbon analogues, especially in the case of fragile compounds with high reactivity, such as unsaturated compounds. The reasons for this have been discussed from various theoretical points of view and have served as the trigger for the reconsideration or extension of famous rules or principles in organic chemistry. The theoretical molecular design of silicon compounds with novel properties and discussions comparing them with carbon analogues are expected to improve not only the silicon representatives of heavy group 14 element chemistry but also organic and inorganic chemistry. Such studies are welcome in this Special Issue.

Prof. Dr. Takako Kudo
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • silicon compounds
  • heavier group 14 analogues of carbon compounds
  • novel structure
  • novel reaction
  • theoretical molecular design
  • quantum chemical calculations
  • ab initio molecular orbital

Published Papers (2 papers)

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Research

12 pages, 3350 KiB  
Article
Theoretical Study of Si/C Equally Mixed Dodecahedrane Analogues
by Tamotsu Uchiyama, Taiji Nakamura, Miyabi Hiyama and Takako Kudo
Molecules 2023, 28(6), 2769; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28062769 - 19 Mar 2023
Cited by 2 | Viewed by 907
Abstract
To gain insight into the effect of Si/C arrangement on the molecular framework of strained polyhedral compounds, dodecahedrane analogues containing equal numbers of carbon and silicon (Si/C equally mixed dodecahedrane analogues) were investigated using the ab initio molecular orbital method. There are 1648 [...] Read more.
To gain insight into the effect of Si/C arrangement on the molecular framework of strained polyhedral compounds, dodecahedrane analogues containing equal numbers of carbon and silicon (Si/C equally mixed dodecahedrane analogues) were investigated using the ab initio molecular orbital method. There are 1648 isomers for which the Si/C arrangement on the molecular framework is different. Based on the geometry optimization of all the isomers as well as the carbon and silicon analogues, the characteristics of the structure, relative energy, and strain energy of the Si/C equally mixed compounds are presented. Then, important factors controlling the relative energy, such as strain energy, are proposed through regression analysis. Also discussed is the correlation between the relative energy and the indices of Si/C dispersion, such as the number of skeletal C–Si single bonds and condensed five-membered rings constituting the polyhedral structure. Full article
(This article belongs to the Special Issue Theoretical Design of the Structure and Reactivity of Silicon Compounds)
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11 pages, 3521 KiB  
Article
Cooperation of σ–π and σ*–π* Conjugation in the UV/Vis and Fluorescence Spectra of 9,10-Disilylanthracene
by Soichiro Kyushin and Yuya Suzuki
Molecules 2022, 27(7), 2241; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27072241 - 30 Mar 2022
Cited by 2 | Viewed by 1880
Abstract
In 1996, we reported that silyl groups of 9,10-disilylanthracenes significantly affect the UV/Vis and fluorescence spectra. Although the results indicate that the silyl groups have strong electronic effects on anthracene, the details of the mechanisms responsible for this have not yet been clarified. [...] Read more.
In 1996, we reported that silyl groups of 9,10-disilylanthracenes significantly affect the UV/Vis and fluorescence spectra. Although the results indicate that the silyl groups have strong electronic effects on anthracene, the details of the mechanisms responsible for this have not yet been clarified. This article describes the analysis of the UV/Vis and fluorescence spectra of 9,10-bis(diisopropylsilyl)anthracene by theoretical calculations. This study reveals that π conjugation of anthracene is extended by cooperation of σ–π and σ*–π* conjugation between the silyl groups and anthracene. This effect increases the transition moment of the π–π* transition of anthracene. As a result, the molecular extinction coefficient of the 1La band and the fluorescence quantum yield are increased. Full article
(This article belongs to the Special Issue Theoretical Design of the Structure and Reactivity of Silicon Compounds)
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