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

ABSTRACT: 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 Sn₂ 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 Sn₂ reveals the existence of unique three-center four-electron (3c-4e) interactions to stabilize the four-membered Sn₂O₂ 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.

SUBMITTER: Zhu J

PROVIDER: S-EPMC10585613 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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

Zhu Jingwei J Mo Jianliang J Shi Guohua G Liu Qiying Q Xu Gang G Han Gaorong G Liu Yong Y

RSC advances 20231019 44

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<sub>2</sub> 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 ...[more]

PMID: 37869394

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Project description:A series of arylidenes derivatives was synthesized under ultrasonic methodology via Knoevenagel condensation reaction of cyanoacetohydrazide derivative with the appropriate aldehydes and/or ketone. The anticancer properties of the newly synthesized compounds were tested against four different human cancer cell lines (HEPG-2, MCF-7, HCT-116, and PC-3); compounds 5d and 6 demonstrated the greatest anticancer activity against all cancer cell lines. The MLR technique was used to create the QSAR model using five molecular descriptors (AATS6p, AATS7p, AATS8p, AATS0i, and SpMax4_Bhv). The examination of the constructed QSAR model equations revealed that the selected descriptors influence the tested compound's anti-proliferative activity. The descriptors identified in this work by QSAR models can be utilized to predict the anticancer activity levels of novel arylidenes derivatives. This will allow for significant cost savings in the drug development process and synthesis at pharmaceutical chemistry laboratories. According to the physicochemical properties, the results revealed that all of these compounds comply with Lipinski's Rule of Five, indicating that they may have high permeability across biological membranes and reveal drug-relevant properties. The Swiss Target Prediction webtool was used to assess the probable cellular mechanism for the promising candidate compounds (5d and 6), and the results revealed that adenosine A1 receptor (ADORA1) was a common target for both compounds. ADORA1 is involved in the regulation of cell metabolism and gene transcription. ADORA1 overexpression has been linked to a variety of cancers, including colon cancer, breast cancer, leukemia, and melanoma. The docking study of tested compounds 5d and 6 revealed that their binding scores to ADORA1 are more favorable than those of its co-crystalized ligand (DU172, selective ADORA1 antagonist) and adenosine (ADORA1 endogenous agonist), implying that they may hold great promise as an anti-cancer therapy. Density functional theory (DFT) with a (B3LYP)/6-31G (d,p) basis set was used to calculate the physicochemical parameters of these compounds. The theoretical data from the DFT computation was found to be in good agreement with the experimental values.

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

Publications

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

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