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Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT

As the initial process of preparing transparent conductive oxide materials from monobutyltin chloride (MBTC) to tin oxide, the hydrolysis and condensation of MBTC to form a dimer Sn(2) play a critical role. However, the specific mechanism of this process is still unclear. Here we develop a step-by-s...

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Autores principales: Zhu, Jingwei, Mo, Jianliang, Shi, Guohua, Liu, Qiying, Xu, Gang, Han, Gaorong, Liu, Yong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10585613/
https://www.ncbi.nlm.nih.gov/pubmed/37869394
http://dx.doi.org/10.1039/d3ra06256b
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author Zhu, Jingwei
Mo, Jianliang
Shi, Guohua
Liu, Qiying
Xu, Gang
Han, Gaorong
Liu, Yong
author_facet Zhu, Jingwei
Mo, Jianliang
Shi, Guohua
Liu, Qiying
Xu, Gang
Han, Gaorong
Liu, Yong
author_sort Zhu, Jingwei
collection PubMed
description As the initial process of preparing transparent conductive oxide materials from monobutyltin chloride (MBTC) to tin oxide, the hydrolysis and condensation of MBTC to form a dimer Sn(2) play a critical role. However, the specific mechanism of this process is still unclear. Here we develop a step-by-step searching method based on density functional theory calculation and empirical chemical criteria to determine possible reaction pathways and reveal the most likely reaction mechanism. The wave function analyses of various intermediate species provide more insights into the changes of atomic charge population, chemical bond strength, and coordination situation of central tin in the reaction process. Further investigation on the ring-containing Sn(2) reveals the existence of unique three-center four-electron (3c–4e) interactions to stabilize the four-membered Sn(2)O(2) ring structure, which serves as the true driving force for dimerization reaction. These results provide a more detailed understanding of the hydrolysis and condensation process of MBTC and would be helpful for the future optimization of the preparation process of tin oxide films.
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spelling pubmed-105856132023-10-20 Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT Zhu, Jingwei Mo, Jianliang Shi, Guohua Liu, Qiying Xu, Gang Han, Gaorong Liu, Yong RSC Adv Chemistry As the initial process of preparing transparent conductive oxide materials from monobutyltin chloride (MBTC) to tin oxide, the hydrolysis and condensation of MBTC to form a dimer Sn(2) play a critical role. However, the specific mechanism of this process is still unclear. Here we develop a step-by-step searching method based on density functional theory calculation and empirical chemical criteria to determine possible reaction pathways and reveal the most likely reaction mechanism. The wave function analyses of various intermediate species provide more insights into the changes of atomic charge population, chemical bond strength, and coordination situation of central tin in the reaction process. Further investigation on the ring-containing Sn(2) reveals the existence of unique three-center four-electron (3c–4e) interactions to stabilize the four-membered Sn(2)O(2) ring structure, which serves as the true driving force for dimerization reaction. These results provide a more detailed understanding of the hydrolysis and condensation process of MBTC and would be helpful for the future optimization of the preparation process of tin oxide films. The Royal Society of Chemistry 2023-10-19 /pmc/articles/PMC10585613/ /pubmed/37869394 http://dx.doi.org/10.1039/d3ra06256b Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Zhu, Jingwei
Mo, Jianliang
Shi, Guohua
Liu, Qiying
Xu, Gang
Han, Gaorong
Liu, Yong
Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT
title Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT
title_full Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT
title_fullStr Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT
title_full_unstemmed Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT
title_short Hydrolysis and condensation of monobutyltin chloride: reaction process analysis with DFT
title_sort hydrolysis and condensation of monobutyltin chloride: reaction process analysis with dft
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10585613/
https://www.ncbi.nlm.nih.gov/pubmed/37869394
http://dx.doi.org/10.1039/d3ra06256b
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