The kinetics of the reactions between triphenylphosphine 1 and dialkyl acetylenedicarboxylates 2, in the presence of a NH-acid such as 5-nitroindazole 3,were studied. Corresponding kinetic parameters to all reactions were evaluated, with the second order rate constant (k) values calculated. Effects of solvent, temperature, and reactant...

Quantum dynamics of driven open systems should be compatible with both quantum mechanic and thermodynamic principles. By formulating the principles in terms a set postulates we obtain thermodynamically consistent master equation. Following an axiomatic approach, base analysis on autonomous description, incorporating drive as large transient control system. In appropriate physical limit, derive ...

We study the strong-coupling (SC) interaction between two like-charged membranes of finite thickness embedded in a medium of higher dielectric constant. A generalized SC theory is applied along with extensive Monte Carlo simulations to study the image charge effects induced by multiple dielectric discontinuities in this system. These effects lead to strong counterion crowding in the central reg...

The effect of temperature on absorption and fluorescence spectra of p-cyano-N,N-diethylaniline (CDEA) in ethyl acetate has been studied for temperatures ranging from 293 K to 418 K. At T = 293 K two fluorescence bands are observed: long wavelength emission (LE) and short wavelength emission (SE) of much lower intensity compared to the first one. With temperature increase (which leads to the dec...

The formation of mixed self-assembled monolayers (SAMs) of different 4′-substituted-4-mercaptobiphenyl (with X ) CH3, CF3, and SCH3) on gold, from different solvents, has been investigated. Monolayer thickness values, estimated by ellipsometry, contact angle measurements, and external reflection absorption infrared (ERFTIR) spectroscopy confirms that >90% of the monolayer is formed after 1 h of...

Quantum mechanical calculations of different energies components of 1,3,5-trinitrobenzene (TNB) in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components. The solvation energy, chemical potential, hardness, electrophilicity of picric acid were calculated with the help of computed HOMO-LUMO gap of picr...

The photophysics of the 1-nitronaphthalene molecular system, after the absorption transition to the first singlet excited state, is theoretically studied for investigating the ultrafast multiplicity change to the triplet manifold. The consecutive transient absorption spectra experimentally observed in this molecular system are also studied. To identify the electronic states involved in the nonr...

We present a study of the thermodynamics massless free Dirac field at equilibrium with axial charge, angular momentum and external electromagnetic to assess interplay between chirality, vorticity in relativistic fluids. After discussing general features global thermodynamic quantum statistical mechanics, we calculate thermal expectation values. Axial imbalance are included non-perturbatively by...

Recently, we have shown that traditional bound-electron DFT models are reliable enough to reproduce negative electron affinities (EA) within a few meV, as long as the valence anion state is found, but they seem to fail in predicting the lowest EA when the ground anion state obtained is non-valence, which holds the extra electron in a diffuse orbital around the molecule; here we propose an alter...