Note: Charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics

2014 ◽  
Vol 140 (4) ◽  
pp. 046101 ◽  
Author(s):  
Noemi G. Mirkin ◽  
Samuel Krimm
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Peptide Group

scholarly journals Color-tunable arylaminoanthraquinone dyes through hydrogen-bond-assisted charge transfer interaction

RSC Advances ◽  
2021 ◽  
Vol 11 (39) ◽  
pp. 24217-24231
Author(s):  
Takashi Takeda ◽  
Yotaro Kasahara ◽  
Tomoyuki Akutagawa
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Charge Transfer Interaction ◽  
Color Tunable

A color-tunable anthraquinone library based on arylaminoanthraquinone was prepared through hydrogen-bond-assisted charge transfer interaction.

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.

The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance

1999 ◽  
Vol 5 (12) ◽  
pp. 3581-3594 ◽  
Author(s):  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt ◽  
Jaap G. Snijders ◽  
Evert Jan Baerends
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

A charge transfer-type fluorescent molecular sensor that “lights up” in the visible upon hydrogen bond-assisted complexation of anions

2004 ◽  
pp. 1946-1947 ◽  
Author(s):  
Anton Kovalchuk ◽  
Julia L. Bricks ◽  
Günter Reck ◽  
Knut Rurack ◽  
Burkhard Schulz ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Molecular Sensor ◽  
A Charge

scholarly journals Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

2020 ◽  
Vol 2020 ◽  
pp. 1-14
Author(s):  
Satoko Hayashi ◽  
Taro Nishide ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Related Species ◽  
Adduct Formation ◽  
Dynamic Nature ◽  
Dual Functional ◽  
Trigonal Bipyramidal ◽  
Treatment Data ◽  
Static Nature

The nature of Br4σ(4c–6e) of the BBr-∗-ABr-∗-ABr-∗-BBr form is elucidated for SeC12H8(Br)SeBr---Br-Br---BrSe(Br)C12H8Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the existence of bond critical points on the interactions in question. Data from the fully optimized structure correspond to the static nature of interactions. In our treatment, data from the perturbed structures, around the fully optimized structure, are employed for the analysis, in addition to those from the fully optimized one, which represent the dynamic nature of interactions. The ABr-∗-ABr and ABr-∗-BBr interactions are predicted to have the CT-TBP (trigonal bipyramidal adduct formation through charge transfer) nature and the typical hydrogen bond nature, respectively. The nature of Se2Br5σ(7c–10e) is also clarified typically, employing an anionic model of [Br-Se(C4H4Se)-Br---Br---Br-Se(C4H4Se)-Br]−, the 1,4-diselenin system, rather than (BrSeC12H8)Br---Se---Br-Br---Br-Se(C12H8Se)-Br, the selenanthrene system.

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