Theoretical study of proton tunneling in the excited state of tropolone.

Theoretical study of hydrogen bonding and proton transfer in the ground and lowest excited singlet states of tropolone

Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study

The stacking mechanism of the 1H-4H proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. For quantitative description of this process by means of the quamtumchemicalmethod density functional theory (DFT) the activation energy (

The Effect of Structural Parameters on the Electronic States and Oscillator Strength of a Resonant Tunneling Quantum Well Infrared Photodetector

In this paper a resonant tunnelling quantum well infrared photodetector (RT-QWIP) is discussed. Each period of this photodetector structure comprises of a resonant tunnelling structure (AlAs/AlGaAs/AlAs) nearby a quantum well (AlGaAs/GaAs). In this photodetector, photocurrent is produced when an electron makes a transition from the ground state of the well to an excited state which is coupled t...

On the Barrier to Excited-state Intramolecular Proton Transfer (esipt): the Controversial Assignment of the Spectra of 2,5-bis(2-benzoxazolyijhydroquinone in Solid Argon

The spectra of 2,5-bis( 2-benzoxazolyl)hydroquinone (BBXHQ) in solid argon at IS K reveals two species. The major species (96%) undergoes very efficient excited-state intramolecular proton transfer (ESIPT) after excitation to S,. It is assigned to the isolated BBXHQ molecule (solvated by argon atoms) in which ESIPT is not thermally activated. Either no energy barrier exists or it can be overcom...

Excited-State Parameters of One Intramolecular Cyclization by TD-DFT, CIS and ZINDO Methods

Using a time-dependent-density functional theory (TD-DFT), Configuration Interaction Singles (CIS) and Zerner’s Intermediate Neglect of Differential Overlap (ZINDO) methods, we have investigated the UV-Visible spectra of one new intramolecular cyclization at before and after intramolecular attack. All structures were optimized at the B3LYP/6-311++G** level while UV-Visible parameters were calcul...