Next Article in Journal
Non-Destructive and Rapid Variety Discrimination and Visualization of Single Grape Seed Using Near-Infrared Hyperspectral Imaging Technique and Multivariate Analysis
Next Article in Special Issue
A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation
Previous Article in Journal
SLC35B4, an Inhibitor of Gluconeogenesis, Responds to Glucose Stimulation and Downregulates Hsp60 among Other Proteins in HepG2 Liver Cell Lines
Previous Article in Special Issue
Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere
Article Menu
Issue 6 (June) cover image

Export Article

Open AccessArticle
Molecules 2018, 23(6), 1351;

Theoretical Study of the Photolysis Mechanisms of Methylpentaphenyldimetallanes (Ph3MM′Ph2Me; M, M′ = Si and Ge)

Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan
Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung 80708, Taiwan
Author to whom correspondence should be addressed.
Received: 12 May 2018 / Revised: 28 May 2018 / Accepted: 1 June 2018 / Published: 4 June 2018
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
Full-Text   |   PDF [7290 KB, uploaded 4 June 2018]   |  


The mechanisms of the photolysis reactions are studied theoretically at the M06-2X/6-311G(d) level of theory, using the four types of group 14 molecules that have the general structure, Ph3M–M′Ph2Me (M and M′ = Si and Ge), as model systems. This study provides the first theoretical evidence for the mechanisms of these photorearrangements of compounds that contain a M–M′ single bond. The model investigations indicate that the preferred reaction route for the photolysis reactions is, as follows: reactant → Franck-Condon (FC) region → minimum (triplet) → transition state (triplet) → triplet/singlet intersystem crossing → photoproducts (both di-radicals and singlets). The theoretical findings demonstrate that the formation of radicals results from reactions of the triplet states of these reactants. This could be because both the atomic radius and the chemical properties of silicon and germanium are quite similar to each other and compared to other group 14 elements, their photolytic mechanisms are nearly the same. The results for the photolytic mechanisms that are studied in this work are consistent with the available experimental observations and allow for a number of predictions for other group 14 dimetallane analogues to be made. View Full-Text
Keywords: photolysis; aryldisilanes; triplet states; intersystem crossing; spin crossover photolysis; aryldisilanes; triplet states; intersystem crossing; spin crossover

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Share & Cite This Article

MDPI and ACS Style

Su, S.-H.; Su, M.-D. Theoretical Study of the Photolysis Mechanisms of Methylpentaphenyldimetallanes (Ph3MM′Ph2Me; M, M′ = Si and Ge). Molecules 2018, 23, 1351.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top