The title compound, trans-[RhCl(C(18)H(12)Cl(3)P)(2)(CO)]·C(3)H(6)O, contains an Rh(I) atom in a distorted square-planar coordination with a P-Rh-P angle of 175.27 (2)° and Rh-P bond lengths of 2.3127 (4) and 2.3219 (4) Å. The rhodium complexes link each other through weak inter-molecular contacts between the acetone methyl groups and the carbonyl O atom. Inter-actions between the acetone solve...

A new family of pyrimidine-based BF2 complexes () with aggregation-induced emission (AIE) and mechanochromic luminescence properties were developed. These compounds exhibit intense fluorescence in their aggregation/solid-state resulting from their large Stokes shift and AIE. X-ray crystallographic analysis shows that the weak intermolecular interactions by fixing the molecular conformations of ...

M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

Density functional theory calculations and wave analysis are used to examine the (SO2)n (SO2)n–H2O clusters with n = 1–7. The nature of interactions is explored by molecular electrostatic potentials, electron density distribution, atoms in molecules, noncovalent interaction, energy decomposition analysis. putative global minimum SO2 molecules has a 3D growth pattern tetrahedral. In hydrated clu...

We demonstrate that a six-site potential model of H2O, which we proposed recently, is suitable for simulation works on the crystal growth of ice from water. Using the model, a molecular dynamics simulation of a system including interfaces between the prismatic face of the proton-disordered hexagonal ice and water is carried out at a supercooled state and a pressure of 1 atm. The results clearly...

The role of five newly developed double hybrid density functionals (DHDFs) in conjunction with Dunning’s correlation consistent aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ basis sets has been investigated to describe the weak interaction of the T-shaped isomer of OCS-C2H2 and OCS-C2H4 weakly bound van der Waals (vdW) complexes. Structure, equilibrium distances, interaction, potential energy curves...