Authors Zhu, C; Cao, JP; Feng, XB; Zhao, XY; Yang, Z; Li, J; Zhao, M; Zhao, YP; Bai, HC in PERGAMON-ELSEVIER SCIENCE LTD published article about DENSITY-FUNCTIONAL THEORY; BENZYL PHENYL ETHER; PYROLYSIS MECHANISM; CHEMICAL-REACTIVITY; OXIDATIVE CLEAVAGE; MODEL COMPOUNDS; DEPOLYMERIZATION; CATALYSTS; LINKAGE; BIOMASS in [Zhu, Chen; Cao, Jing-Pei; Feng, Xiao-Bo; Zhao, Xiao-Yan; Yang, Zhen; Li, Jun; Zhao, Ming; Zhao, Yun-Peng] China Univ Min & Technol, Minist Educ, Key Lab Coal Proc & Efficient Utilizat, Xuzhou 221116, Jiangsu, Peoples R China; [Zhu, Chen; Cao, Jing-Pei; Bai, Hong-Cun] Ningxia Univ, State Key Lab High Efficient Utilizat Coal & Gree, Yinchuan 750021, Ningxia, Peoples R China in 2021.0, Cited 45.0. Computed Properties of C12H10O. The Name is Diphenyl oxide. Through research, I have a further understanding and discovery of 101-84-8
Deep insight of reaction mechanism in lignin model compounds is helpful to achieve the directed depolymerization of lignin or biomass to chemicals or fuels. In this study, the density functional theory (DFT) calculation was employed to investigate the cleavage mechanism of the C-O bonds in lignin di-mers. Additionally, the intrinsic chemical reactivity of molecular in term of the Fukui function was applied to predict the most probable sites which react with hydrogen free radicals (H center dot). It was found that the O atoms in lignin dimers are the most reaction site involving H center dot because of the large f (0). By this method, the most rational path from a series of reaction paths was screen out. Apart from the Fukui function, the average local ionization energy (ALIE) was analyzed to prove the reliability of Fukui function. The kinetic analysis of the reaction path was performed to further understand the impact of temperature on the reaction rate constant (KTST). It is observed that benzyl phenyl ether (BPE) with higher KTST could be easily cleaved because of the relatively low energy barrier. (C) 2020 Elsevier Ltd. All rights reserved.
About Diphenyl oxide, If you have any questions, you can contact Zhu, C; Cao, JP; Feng, XB; Zhao, XY; Yang, Z; Li, J; Zhao, M; Zhao, YP; Bai, HC or concate me.. Computed Properties of C12H10O
Reference:
Ether – Wikipedia,
,Ether | (C2H5)2O – PubChem