scholarly journals Calculation of magnetic response properties of tetrazines

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18124-18130
Author(s):  
Mesías Orozco-Ic ◽  
Christian A. Celaya ◽  
Dage Sundholm
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Response ◽  
Functional Theory ◽  
Response Properties ◽  
Density Functional Theory Level ◽  
The Density Functional Theory

Magnetic response properties of 1,2,3,5-tetrazine derivatives including the newly synthesized 4,6-diphenyl-1,2,3,5-tetrazine have been studied computationally at the density functional theory level.

Concerted and Diradical Stepwise Mechanisms in the Diels-Alder Reactions of Phosphinine and Phosphinine Sulfide: A DFT Investigation

2008 ◽  
Vol 63 (3) ◽  
pp. 321-330 ◽  
Author(s):  
Raj K. Bansal ◽  
Neelima Gupta ◽  
Surendra K. Kumawat
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Diels Alder ◽  
Dimethyl Acetylenedicarboxylate ◽  
Functional Theory ◽  
Concerted Mechanism ◽  
Density Functional Theory Level ◽  
The Density Functional Theory

Computations of the concerted and diradical stepwise mechanisms of the Diels-Alder (DA) reactions on the >C=P− functionality of phosphinine and phosphinine sulfide with 1,3-butadiene at the density functional theory level B3LYP/6-311++G**//B3LYP/6-31G** give the values of energy of concert as 10.7 and 2.6 kcal mol−1, respectively. Similarly, the DA reaction of dimethyl acetylenedicarboxylate (DMAD) with the −CH=CH−CH=P− moiety of phosphinine or its sulfide has been investigated theoretically at the same level of theory. The results reveal that in the DA reaction of phosphinine, the role of sulfur is to oxidize phosphorus to generate a phosphinine sulfide intermediate, which subsequently undergoes DA reaction with 2,3-dimethylbutadiene or DMAD by a concerted mechanism to afford the respective cycloadducts.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

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