Dimethyl phosphate: stereoelectronic versus environmental effects

Article Abstract:

Density functional theory calculations were used to investigate geometry of dimethyl phosphate (DMP) in vacuo and in the crystal phase. The measured structural properties were found to be in good agreement with experimental and past high-level ab initio results. A novel localized orbital method based on the Wannier functions was used to analyze the chemical bonding of DMP. Results showed that the environmental effects play a more critical role for the comformational flexibility of DMP than the stereoelectronic effects.

Phosphates

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Density functional study of chromium oxide clusters: structures, bonding, vibrations and stability

Article Abstract:

Research was conducted to examine the density functional theory calculations on chromium oxide clusters responding to the formula Cr(sub m)O(sub n). Double numeric basis sets supplemented by polarization functions were employed in both local and nonlocal spin density calculations. Results are in good agreement with the available experimental data in terms of geometrical parameters, atomization energies, vibrational frequencies and fragmentations for the CrO(sub n) clusters.

Chromium compounds, Stability

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Vibrational spectra and structures of nickel mononitrosyl complexes. An IR matrix isolation and DFT study

Article Abstract:

A study of the infrared spectra of nickel mononitrosyl complexes that were isolated in solid argon indicates the presence of two isomeric forms of NiNO. One has an end-on bent geometry, while the other has a cyclic structure, in which the NO ligand is more perturbed. Moreover, results of the density functional calculations of the structures and vibrational spectra of the two forms were in good agreement with the experimental values.

Spectra, Nickel compounds, Complex compounds, Coordination compounds

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