With the aim of recognizing the steric effects on the silylenic R2C6H6Si structures, DFT calculationsare carried out on 8 structures of R2C6H6Si (where R is hydrogen (H), methyl (Me), isopropyl (i-pro),and tert-butyl (tert-Bu)). These species are at either triplet (t) or singlet (s) states. Singlet–tripletenergy separations ( Me (20.32) > t-Bu (15.92).all singlet states of R2C6H6Si, are more st...

Water famously expands upon freezing, foreshadowed by a negative coefficient of expansion of the liquid at temperatures close to its freezing temperature. These behaviors, and many others, reflect the energetic preference for local tetrahedral arrangements of water molecules and entropic effects that oppose it. Here, we provide theoretical analysis of mesoscopic implications of this competition...

It was recently shown that vapor-liquid coexistence densities derived from Mie and Yukawa models collapse to define a single master curve when represented against the difference between the reduced second virial coefficient at the corresponding temperature and that at the critical point. In this work, we further test this proposal for another generalization of the Lennard-Jones pair potential. ...