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Concentration dependence study of non-coincidence effect (NCE) on CO stretching and NH2 bending modes of formamide in acetonitrile: A comparative study
Vibrational Spectroscopy ( IF 2.7 ) Pub Date : 2021-09-08 , DOI: 10.1016/j.vibspec.2021.103298
Smriti Adhikari 1 , S.S. Khatri 1
Affiliation  

The isotropic and anisotropic parts of Raman spectra corresponding to Cdouble bondO 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, Δνnce, for neat HCONH2 in the modes corresponding to Cdouble bondO 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, ϰf=0.1 respectively. It has been observed that Mirone-McHale model and Logan model reproduces better experimental results of NCE of the Cdouble bondO 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) 浓度下的双键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,ΔνnC电子用于整齐HCONH 2在对应于C中的模式双键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,F=0.1分别。已经观察到,Mirone-McHale模型和Logan模型再现了更好的双键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。

更新日期:2021-09-13
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