Vibrational Spectroscopy ( IF 2.7 ) Pub Date : 2021-09-08 , DOI: 10.1016/j.vibspec.2021.103298 Smriti Adhikari 1 , S.S. Khatri 1
The isotropic and anisotropic parts of Raman spectra corresponding to CO stretching and NH2 bending modes of formamide (HCONH2) in different acetonitrile (CH3CN) concentration were investigated in the region 1500−1800 cm−1 to study the non-coincidence effect. The experimentally obtained values of NCE with varying solvent concentrations were explained using three different models namely, Mirone-Fini model, Mirone-McHale model, and Logan model respectively. The experimentally measured values of non-coincidence splitting, , for neat HCONH2 in the modes corresponding to CO stretching and NH2 bending are ∼21 and ∼11.38 cm−1 which then reduces to a very low value of 1.26 and 0.5 cm−1 at mole fraction, respectively. It has been observed that Mirone-McHale model and Logan model reproduces better experimental results of NCE of the CO stretching mode whereas Mirone-Fini model gives accurate results to explain the experimental results of NCE of the NH2 bending mode.
中文翻译:
非重合效应 (NCE) 对甲酰胺在乙腈中的 CO 拉伸和 NH2 弯曲模式的浓度依赖性研究:比较研究
在 1500-1800 cm -1区域研究了与甲酰胺 (HCONH 2 ) 在不同乙腈 (CH 3 CN) 浓度下的CO 拉伸和 NH 2弯曲模式相对应的拉曼光谱的各向同性和各向异性部分,以研究非重合影响。分别使用三种不同的模型,即 Mirone-Fini 模型、Mirone-McHale 模型和 Logan 模型来解释不同溶剂浓度下实验获得的 NCE 值。非重合分裂的实验测量值,用于整齐HCONH 2在对应于C中的模式O伸缩和NH 2弯曲是~21和~11.38厘米-1,然后减小到1.26非常低的值和0.5厘米-1处的摩尔分数,分别。已经观察到,Mirone-McHale模型和Logan模型再现了更好的CO拉伸模式的NCE实验结果,而Mirone-Fini模型给出了准确的结果来解释NH 2弯曲模式的NCE实验结果。