Intermolecular interaction energies in transition metal coordination compounds

Photochemistry of Transition Metal Coordination Compounds

Intermolecular Interaction Energies in Molecular Crystals of 4-Formylcoumarin Derivatives

Most of the crystallographic analysis that follows from structure determination involves interpretation of the molecular geometry and a working knowledge of a variety of intraand intermolecular interactions based purely on geometrical considerations (distance and angle cut off criteria). The missing link is to explore the energetics associated with these interactions, particularly intermolecula...

Transition Metal Compounds Towards Holography

We have successfully proposed the application of transition metal compounds in holographic recording media. Such compounds feature an ultra-fast light-induced linkage isomerization of the transition-metal-ligand bond with switching times in the sub-picosecond regime and lifetimes from microseconds up to hours at room temperature. This article highlights the photofunctionality of two of the most...

ASCF and Transition Operator (TO) Calculations in the Theoretical Determination of Vertical Ionization Energies in Transition Metal Compounds

T h e interrelat ion between theoret ical ly determined vert ical ionizat ion potentials in transit ion meta l compounds based on the ZlSCF approx imat ion ( / ^ ® C F ) a n d based on the " t ransi t ion operator ( T O ) " method ( i j j ) has been investigated. N u m e r i c a l results in the outer valence region have been obtained b y means of semiempirical I N D O calculations. T h e diffe...

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

We compare the accuracy of conventional semilocal density functional theory DFT , the DFT+U method, and the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals significantly underestimate redox potentials for these compounds. Zhou et al. Phys. Rev. B 70, 235121 2004...