Brandán S A, Roldán M L, Socolsky C, Ben Altabef A
Cátedra de Fisicoquímica I, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Mar;69(3):1027-43. doi: 10.1016/j.saa.2007.06.020. Epub 2007 Jun 23.
We have carried out a structural and vibrational theoretical study for chromyl nitrate. The density functional theory has been used to study its structure and vibrational properties. The geometries were fully optimised at the B3LYP/Lanl2DZ, B3LYP/6-31G* and B3LYP/6-311++G levels of theory and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for chromyl nitrate are consistent with the experimental IR and Raman spectra in the solid and liquid phases. These calculations gave us a precise knowledge of the normal modes of vibration taking into account the type of coordination adopted by nitrate groups of this compound as monodentate and bidentate. We have also made the assignment of all the observed bands in the vibrational spectra for chromyl nitrate. The nature of the Cr-O and Cr<--O bonds in the compound were quantitatively investigated by means of Natural Bond Order (NBO) analysis. The topological properties of electronic charge density are analysed employing Bader's Atoms in Molecules theory (AIM).
我们对硝酸铬酰进行了结构和振动理论研究。采用密度泛函理论研究其结构和振动性质。在B3LYP/Lanl2DZ、B3LYP/6 - 31G*和B3LYP/6 - 311++G理论水平上对几何结构进行了全优化，并在相同水平上评估了简谐振动频率。计算得到的硝酸铬酰的简谐振动频率与固液相中的实验红外光谱和拉曼光谱一致。这些计算使我们能够精确了解该化合物硝酸根以单齿和双齿形式配位时的正常振动模式。我们还对硝酸铬酰振动光谱中所有观察到的谱带进行了归属。通过自然键轨道（NBO）分析对化合物中Cr - O和Cr<--O键的性质进行了定量研究。利用Bader的分子中的原子理论（AIM）分析了电子电荷密度的拓扑性质。
