Ming-Xia Zhang, Jun Li, Hao Lei, Jia-Hui Chen, Peng-Yang Sun, Meng-Ting Yao, Lin Liu, Jia Guo
{"title":"Deoxygenation reactions of nitrous oxide assisted by oriented external electric field","authors":"Ming-Xia Zhang, Jun Li, Hao Lei, Jia-Hui Chen, Peng-Yang Sun, Meng-Ting Yao, Lin Liu, Jia Guo","doi":"10.1002/qua.27384","DOIUrl":null,"url":null,"abstract":"<p>Due largely to the high stability and the potential ozone-depleting, the transformation of greenhouse gas nitrous oxide has gained much attentions. In present paper, a new insight into the deoxygenation of nitrous oxide with silane was reported by using oriented external electric field (OEEF) as a catalytic strategy. When the OEEF was employed, the reaction barrier of deoxygenation was marvelously decreased as it was oriented along the positive NO/O<span></span>Si bond-axis. Especially the field strength is 300 × 10<sup>−4</sup> a.u., the differences are up to 22.4/18.3 kcal mol<sup>−1</sup> as compared with that of nonfield. In addition, once the H atom in SiH<sub>4</sub> was replaced by methyl, two reaction modes were obtained, in which the deoxygenation process was easier when the N<sub>2</sub>O captured the H atom attached to the Si atom, not attached to the C atom. Further, the solvent effects of deoxygenation reaction were also considered, but with a weak influence were obtained.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27384","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Due largely to the high stability and the potential ozone-depleting, the transformation of greenhouse gas nitrous oxide has gained much attentions. In present paper, a new insight into the deoxygenation of nitrous oxide with silane was reported by using oriented external electric field (OEEF) as a catalytic strategy. When the OEEF was employed, the reaction barrier of deoxygenation was marvelously decreased as it was oriented along the positive NO/OSi bond-axis. Especially the field strength is 300 × 10−4 a.u., the differences are up to 22.4/18.3 kcal mol−1 as compared with that of nonfield. In addition, once the H atom in SiH4 was replaced by methyl, two reaction modes were obtained, in which the deoxygenation process was easier when the N2O captured the H atom attached to the Si atom, not attached to the C atom. Further, the solvent effects of deoxygenation reaction were also considered, but with a weak influence were obtained.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.