A New Mathematical Model on Microwave Heating

Prof. Navarro from the Department of Applied Mathematics in collaboration with our group have developend a new numerical model to predict tjhe heating behaviour of ethanol and water subjected to microwave irradiation with a monomode reactor and in a cylindrical container. Advertisements

Microchips and Real-Time Photochemical Reaction Monitoring

In a paper published in analítical Chemistry (https://pubs.acs.org/doi/10.1021/acs.analchem.7b04114) we describe a small-volume nuclear-magnetic-resonance (NMR)-spectroscopy device with integrated fiber-optics for the real-time detection of UV–vis-light-assisted chemical reactions. The system with 25 nL detection volumen in an NMR chip, use LEDs or a Laser diode and permits an efficient light penetration.

New Flow procedure for the preparation and reactions of organomagnessium reagents

JANSSEN S. A. and MSOC group have reported in Org. Let. a new procedure for the preparation of highly pure organomagnessium reagents on demand and the use in flow and/or batch.

Modulation of the exfoliated graphene work function through cycloaddition of nitrile imines

After the feasibility of the 1,3-dipolar cycloaddition reaction between nitrile imines and exfoliated graphene by density functional theory calculations was proved, very few-layer graphene was effectively functionalized using this procedure. Hydrazones with different electronic properties were used as precursors for the 1,3-dipoles, and microwave irradiation as an energy source enabled the reaction to be performed … Continue reading

Computational Calculations in Microwave-Assisted Organic Synthesis (MAOS). Application to Cycloaddition Reactions.

Computational calculations represent a very useful tool to study separately the ocurrence of thermal and non-thermal effects of microwave irradiation through the determination of the thermodynamic and kinetic parameters of the reaction. In this paper, we approach the computational study of two previously reported cycloaddition reactions. All of the outcomes indicate the presence of a … Continue reading

New review on computational calculations and microwave irradiation

This review, published in Chem. Soc. Rev., provides an overview of the use of Computational Chemistry in MAOS to provide a theoretical understanding of the factors that can be used to explain the improvements in MAOS and how computational calculations can be used as a predictive tool.

Computational Calculations and Thermal Microwave Effects

Computational calculations have been used to elucidate the influence of polarity and activation energy on microwave assited reactions. A systematic classification of reactions according the thermodynamic parameters will help to determine “a priori” the reactions where microwave irradiation will have a positive influence.

2014 in review

The WordPress.com stats helper monkeys prepared a 2014 annual report for this blog. Here’s an excerpt: The concert hall at the Sydney Opera House holds 2,700 people. This blog was viewed about 10,000 times in 2014. If it were a concert at Sydney Opera House, it would take about 4 sold-out performances for that many … Continue reading

Design of Assembled Systems Based on Conjugated Polyphenylene Derivatives and Carbon Nanohorns

Promising materials have been designed and fully characterised by an effective interaction between versatile platforms such as carbon nanohorns (CNHs) and conjugated molecules based on thiophene derivatives. Easy and non-aggressive methods have been described for the synthesis and purification of the final systems. Oligothiophenephenylvinylene (OTP) systems with different geometries and electron density are coupled to … Continue reading

Influence of Polarity and Activation Energy in Microwave-Assisted Organic Synthesis (MAOS).

The aim of this work was to determine the parameters that have a decisive role in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions can be improved under microwaves. For this purpose, a computational study has been carried out on a variety of reactions that … Continue reading