Structural and Vibrational Study on Chromyl Acetate in Different Media

Abstract

In this chapter, the structural and vibrational properties of chromyl acetate in different media were studied using density functional theory (DFT) methods. The initial geometries were fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same levels. Also, the characteristics and nature of the Cr-O and Cr / O bonds for the stable structure were studied by means of the natural bond orbital (NBO) study while the topological properties of the electronic charge density were analyzed using the Bader atoms in the molecules theory (AIM). Besides, a complete assignment of all observed bands in the infrared spectrum for the compound was performed combining DFT calculations with Pulay 0 s scaled quantum mechanics force field (SQMFF) methodology.