In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level of theory. Both indices corroborate the notion that neutral borole compounds are antiaromatic a...

We have computed the entropy of liquid water using a two-phase thermodynamic model and trajectories generated by ab initio molecular dynamics simulations. We present the results obtained with semilocal, hybrid, and van der Waals density functionals. We show that in all cases, at the experimental equilibrium density and at temperatures in the vicinity of 300 K, the computed entropies are underes...

The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approx...

The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate)3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory. Analysis of the DRC trajectory provides a detailed molecular insight into the catalytic effect observed in the acidic reaction environment, compared to the neutral one. The presence of an additional ...

1. Experimental Details. a. Synthesis b. Characterizations c. X-ray data, and d. Spectroscopic properties 2. Computational Details a. State specific calculation procedures b. Radiative decay rate calculations c. Non-radiative decay rate calculations d. Further references 3. Further calculation results a. TDDFT results at the optimized S0 geometries b. Radiative decay rate calculations c. Non-ra...

The role of various factors (structure, solvent, and relativistic treatment) was evaluated for square-planar 4d and 5d transition-metal complexes. The DFT method for calculating the structures was calibrated using a cluster approach and compared to X-ray geometries, with the PBE0 functional (def2-TZVPP basis set) providing the best results, followed closely by the hybrid TPSSH and the MN12SX fu...

The reaction of [RuCl2(CO)3]2 and Te2Tpn2 (Tpn=thiophen-2-yl, C4H3S) in the absence light resulted formation cct-[RuCl2(CO)2(TeTpn2)2] (1) [cis(Cl)-cis(CO)-trans(TeTpn2)] TeTpn2 (2) together with precipitation tellurium. complex 1 monotelluride 2 were characterized by NMR spectroscopy single-crystal X-ray diffraction. decomposition to has been monitored 125Te seemed be faster than ligand substi...