INTRAMOLECULAR HYDROGEN TRANSFER IN MERCURY PHOTOSENSITIZATION OF PENTENE-1

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...

Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones

This study presents our view of unconventional and conventional intramolecular hydrogen bonds (HBs) for some beta-diketones theoretically and experimentally. According to our results, the groups such as Phenyl and t-But in beta positions increase and CF3 group decrease IHB strength, respectively. For better understanding of the substitution effects, the compounds with similar and different subs...

Controlling intramolecular hydrogen transfer by single atoms and molecules

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...

Optimization of laser-driven intramolecular hydrogen transfer in the presence of dephasing

The coherent control of laser-driven intramolecular hydrogen transfer is considered in the presence of pure dephasing. Emphasis is put on performing the optimization in the presence of dephasing. Simple analytical expressions are obtained for the optimal pulse shape and optimal yield as functions of the dephasing rate constant. It is found that dephasing is not always uncontrollable and destruc...