Publications by authors named "Fairuz H Hashim"
Evident in many physical and chemical phenomena, thermodynamics is the study of how energy is stored, transformed and transferred in a molecule or material. However, prediction of these properties with simulation techniques is a non-trivial task as several factors such as composition and intermolecular interactions come into play. While molecular dynamics and molecular dynamics are the most common techniques for the prediction of thermodynamic properties, there exists many shortcomings associated with their use.
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- - A study explored the metallation of dialkylphenylphosphines and anilines with a mixed-metal base, resulting in different regioselectivities, primarily forming lateral or meta-magnesiated products.
- - Three novel heterobimetallic complexes and two homometallic complexes were characterized, including a unique sodium-amide, sodium-phosphide hybrid with (NaNNaP) structure.
- - DFT calculations were used to analyze the C-H acidities of the substrates, which helped explain the regioselectivity observed during magnesiation reactions and the behavior of the resultant complexes.