A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds
A Structural and Vibrational Investigation into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental.
This book evaluates the best theoretical level and basis set to reproduce the experimental data existing for those compounds. To this end, the optimized geometries and wavenumbers for the normal modes of vibration are calculated and the obtained results are compared and analyzed. Also, the nature of the different types of bonds and their corresponding topological properties of electronic charge density are systematically and quantitatively investigated by using the NBO analysis and the atoms in molecules theory (AIM).
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2 Structural and Vibrational Study on Chromyl Acetate in Different Media
3 Theoretical Study on the Structural and Vibrational Properties of Chromyl Perchlorate
4 Theoretical Structural and Vibrational DFT Calculations of Chromyl Thiocyanate
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acetate groups Acta Altabef analysis antisymmetric antisymmetric and symmetric B3LYP method basis set BCPs bond angle bond lengths bond order C2 symmetry calculated geometrical parameters CCl4 charge density Chem chromyl acetate chromyl azide chromyl chloride chromyl groups chromyl nitrate chromyl perchlorate chromyl thiocyanate coordination modes Cr atom Cr–N Cr–O CrO2Cl2 dCr–N–N dCrO2 density functional theory DFT calculations DMSO electronic experimental values force constants force field gas phase geometry groups in chromyl in-phase infrared spectrum Inorg Lanl2dz modes are calculated Molecular Geometry molecular structure MOLVIB monodentate and bidentate monodentate coordination nitride anion normal modes numbering observed in Table obtained for chromyl PED contribution PED values perchlorate groups Phys Pulay qCH3 RMSD S.A. Brandán scaled quantum mechanics similar molecules sodium azide Structural and Vibrational structure of chromyl symmetric Cr=O stretching THEOCHEM topological properties twisting modes vibration modes vibrational properties vibrational spectra wagCrO2 wagging wavenumbers Wiberg index