Enol forms of trifluoroacetylacetone (TFacac) isolated in molecular and rare gas matrices were studied using infrared (IR) Raman spectroscopy. Additionally, calculations DFT B3LYP M06...

In this study the molecular geometries, experimental vibrational and electronic absorption spectra and quantum chemical calculations of free dimethyl phenylphosphonite, (C8H11PO2), (with synonym, dimethoxyphenylphosphine or phenyldimethoxyphosphine) (Abbreviated as DMPP) and its [Cd(DMPP)].Cl2.H2O metal halide complex have been investigated by using elemental analysis, FT-IR, micro-Raman and UV...

We present an assessment of different density functionals, with emphasis on range-separated hybrids, for the prediction of fundamental and harmonic vibrational frequencies, infrared intensities, and Raman activities. Additionally, we discuss the basis set convergence of vibrational properties of H2O with long-range corrected hybrids. Our results show that B3LYP is the best functional for predic...

Density functional theory is now the method of choice for calculating the electronic structure of complex systems, and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange–correlation energy. In the present pap...

Thirty-four density functional approximations are tested against two diverse databases, one with 18 bond energies and one with 24 barriers. These two databases are chosen to include bond energies and barrier heights which are relevant to catalysis, and in particular the bond energy database includes metal-metal bonds, metal-ligand bonds, alkyl bond dissociation energies, and atomization energie...

In this work the ISOL24 database of isomerization energies of large organic molecules presented by Huenerbein et al. [Phys. Chem. Chem. Phys., 2010, 12, 6940] is updated, resulting in the new benchmark database called ISOL24/11, and this database is used to test 50 electronic model chemistries. To accomplish the update, the very expensive and highly accurate CCSD(T)-F12a/aug-cc-pVDZ method is f...

The mechanism of asymmetric amination of diazo-acetate by tert-butyl carbamate catalyzed by dirhodium tetra(trifluoro)acetate and chiral SPINOL-phosphoric acid is examined using DFT (M06 and B3LYP) computations. A cooperative participation of both catalysts is noticed in the stereo-controlling transition state of the reaction.

The sensing properties of the paddlewheel-type metal dimer (M-BTC: M = Fe, Ni, Cu, Zn, and Pd) toward SO2 gas were theoretically investigated using density functional theory (DFT) at M06-L level theory. Single-point calculations carried M06 to correct energetic HOMO–LUMO energy gap. O-bound adsorption complex on center paddlewheels is found be thermodynamically favorable than S-bound ones. tren...