By Silvia A. Brandán
A Structural and Vibrational research into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds stories the structural and vibrational homes of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical standpoint through the use of Density sensible concept (DFT) equipment. those compounds are widely utilized in natural syntheses and the research in their constitution and spectroscopy has develop into primary.
This ebook evaluates the easiest theoretical point and foundation set to breed the experimental information current for these compounds. To this finish, the optimized geometries and wavenumbers for the conventional modes of vibration are calculated and the received effects are in comparison and analyzed. additionally, the character of the differing kinds of bonds and their corresponding topological houses of digital cost density are systematically and quantitatively investigated through the use of the NBO research and the atoms in molecules concept (AIM).
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Additional resources for A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds
A. Castro, J. Mol. Struct. (THEOCHEM) 577, 219 (2002) 66. G. M. S. M. D. L. Sibert, J. Chem. , 118(4) (2003) 67. D. G. Stepanian, J. Mol. Struc. 349, 337–340 (1995) 68. M. Chaabouni, T. L. Pascal, J. Potier, J. Chem. Research 5, 72 (1980) 69. D. L. Gard, Inorg. Chem. 12, 483 (1973) 70. H. Siebert, ‘‘Anwendungen der schwingungsspektroskopie in der Anorganische Chemie’’, (Springer, Berlin, 1966), 72 71. K. , J. , New York, 1997 Chapter 3 Theoretical Study on the Structural and Vibrational Properties of Chromyl Perchlorate Abstract In this chapter a structural and vibrational study for chromyl perchlorate was performed by using the available experimental infrared spectrum and theoretical calculations based on the density functional theory (DFT).
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10 7. 8. 9. 10. 11. 12. 13. 14. 15. 16. 17. 2 Structural Study 31 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. 16. 17. 13. 14. 15. 16. 17. 6 at B3LYP/6-31G* and B3LYP/6-311++G** levels of theory. 7 The more stable structure in solution, the greater solvation energy values, and the lower dipole moment values using the two basis sets are obtained for the compound in DMSO solvent. This behavior could be related probably to the partially ionic nature of the compound and then will explain the affinity of the solvent for the polar compound.
A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds by Silvia A. Brandán