Proton Transfer Equilibria and Critical Behavior of H-Bonding

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

Water, proton transfer, and hydrogen bonding in ion channel gating.

Several types of ion channels, the proteins responsible for the transport of ions across cell membranes, are described. Those of most interest are responsible for the functioning of nerve cells, and are voltage gated. Here, we propose a model for voltage gating that depends on proton transport. There are also channels that are proton-gated, of which some are bacterial. For one, a structure is k...

Hydrogen bonding to carbonyl hydride complex Cp*Mo(PMe(3))(2)(CO)H and its role in proton transfer.

The interaction of the carbonyl hydride complex Cp*Mo(PMe(3))(2)(CO)H with Brønsted (fluorinated alcohols, (CF(3))(n)CH(3-n)OH (n = 1-3), and CF(3)COOH) and Lewis (Hg(C(6)F(5))(2), BF(3).OEt(2)) acids was studied by variable temperature IR and NMR ((1)H, (31)P, (13)C) spectroscopies in combination with DFT/B3LYP calculations. Among the two functionalities potentially capable of the interaction ...

investigation of gassing behavior, electric and dielectric properties of different insulating fluids.

ترانسفورماتورهای قدرت از اجزای اصلی شبکه تامین انرژی الکتریکی می باشند که عملکرد قابل اطمینان ترانسفورماتورها یکی از فاکتورهای مهم و تعیین کننده در تامین انرژی الکتریکی محسوب می شود. در نتیجه بررسی و مانیتور عملکرد ترانسفورماتورها در شبکه و همچنین عیب یابی این ترانسفورماتورها غیرقابل اجتناب و ضروری می باشد. به طور کلی عایق های مایع در صنعت فشار قوی کاربردهای متفاوتی دارند که مهمترین وظیفه آنها...

Charge Transfer Assisted by Collective H-Bonding Network Dynamics