Theoretical study of the role of solvent Stark effect in electron transitions
The possible influence of the solvent Stark effect (SSE) on the solvatochromic shift in electron transitions has been analyzed by using the ASEP/MD (averaged solvent electrostatic potential from molecular dynamics) method. With this purpose, four molecules, two polar (acrolein and formaldehyde) and two non-polar (p-difluorobenzene and trans-difluoroethene) have been studied in solvents of diverse polarity. Independently of the nature of the system we found that the contribution of SSE on the average value of the solvent shift or on the multipole moment values is negligible. In the case of centro-symmetric molecules, our results permit to discard the SSE as cause of the solvent shift found, which must be assigned to the electrostatic interaction of the solute quadrupole and higher multipoles with the solvent. As the SSE values provide also a measure of the errors introduced by the mean field approximation (MFA), these results indicate that MFA permits a very accurate determination of the solvent shift at the same time that it reduces drastically the computational cost. Finally, a new procedure suited to the ASEP/MD method has been presented that permits to estimate the inhomogeneous broadening of spectral bands, complementing the information provided by mean field theories. This procedure does not need additional quantum calculations and its computational cost is minimal.
M. Elena Martín, M. Luz Sánchez, José C. Corchado, Aurora Muñoz-Losa, Ignacio Fdez. Galván, Francisco J. Olivares del Valle, Manuel A. Aguilar
Plant parasitic nematodes are the most destructive group of plant pathogens worldwide and their control is extremely challenging. Plant Essential oils (EOs) and their constituents have a great potential in nematode control since they can be developed for use as nematicides themselves or can ... more
For over a century, ulcer has been a major cause of morbidity and mortality. Its treatment has progressed from vagotomy to proton pump inhibitors. However, the drugs used produce many adverse effects and are less effective than they ought to be. Therefore, there is a growing interest in alt ... more
Endophytic fungi are ubiquitous organisms found in the plants, residing intercellular or intracellular, at least for a portion of their lives without causing apparent symptoms of infection. Almost all plants are known to harbor endophytes. The choice of the plant to be used for exploring en ... more
Springer Nature published its first machine-generated book, compiled using an algorithm developed by researchers from Goethe University. This collaboration broke new ground with the first machine-generated book to be published by a scholarly publisher.
The book is available as a free downl ... more
Inflatable toys and swimming aids, like bathing rings and arm bands, often have a distinctive smell which could indicate that they contain a range of potentially hazardous substances. Some of these compounds, which include carbonyl compounds, cyclohexanone, phenol and isophorone, might be c ... more
Graphene, the one-atom-thick material made of carbon atoms, still holds some unexplained qualities, which are important in connection with electronic applications where high-conductivity matters, ranging from smart materials that collectively respond to external stimuli in a coherent, tunab ... more