James Alexis Platts

TL;DR: In this paper, the Hartree-Fock-level energy barrier for benzene molecules in crystalline benzene has been computed by ab initio methods, where a cluster consisting of a central molecule surrounded by its four nearest neighbours was treated at the Hartreespecific level, and the lattice was represented by potential-derived point charges placed at the nuclear positions.

TL;DR: Pyridine-pyridone tautomerism is investigated by NMR and theoretical methods and indicates that the low energy emission is from the pyridine form, which is characterised experimentally and theoretically as involving an unusual mixed MLCT/ILCT excited state and emission from a singlet state.

TL;DR: In this article, a series of 10-[(4-halo-2,6-diisopropylphenyl)imino]phenanthren-9-ones and derivatives of the phenanthrene-9,10-dione ligand have been synthesised and structurally characterised to explore two types of noncovalent interactions, namely the influence of the steric bulk upon the resulting C−H···π and π-stacking interactions and halogen bonding.

TL;DR: In this paper, a series of [Cu(acacac)(N-N)]+ Casiopeina type complexes were investigated, bearing diimine N-N ligands (including bipy, phen, Py-bipy and dppz).

TL;DR: In this paper, a novel cocrystal (1) complex of 1,3-dimethylxanthine (theophylline) and propanedioic acid (malonic acid) has been determined.