Vibrational spectra of the trifluoromethylsulfinate anion and scaled quantum mechanical force fields for CF3SO2- and CF3SeO2-

Fernandez LE; Varetti EL

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Vibrational spectra of the trifluoromethylsulfinate anion and scaled quantum mechanical force fields for CF3SO2- and CF3SeO2-

机译：三氟甲基亚磺酸根阴离子的振动光谱和CF3SO2-和CF3SeO2-的标定量子力学力场

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The infrared and Raman spectra of KCF3SO2 were obtained and the observed spectral features assigned to the expected normal modes of vibration. Besides, the vibrational properties of the CF3SO2- and CF3SeO2- related anions were studied by means of density functional theory (DFT) techniques. After obtaining the optimized geometrical parameters and conformations, the vibrational wavenumbers and the associated force constants were calculated. The original force fields in cartesian coordinates were transformed to local symmetry coordinates and subsequently scaled to reproduce the experimental wavenumbers. Some trends observed in the force constants of the studied species and of the related CF3SO3- anion could be explained by the differences in geometrical parameters. (c) 2005 Elsevier B.V. All rights reserved.

机译：获得了KCF3SO2的红外和拉曼光谱，并将观察到的光谱特征分配给了预期的正常振动模式。此外，利用密度泛函理论（DFT）技术研究了CF3SO2-和CF3SeO2-相关阴离子的振动性质。在获得优化的几何参数和构型后，计算振动波数和相关的力常数。将笛卡尔坐标中的原始力场转换为局部对称坐标，然后按比例缩放以重现实验波数。通过几何参数的差异可以解释所研究物种和相关CF3SO3-阴离子的力常数的某些趋势。（c）2005 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2006年第4期|共5页
作者
Fernandez LE; Varetti EL;
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正文语种 eng
中图分类分析化学;
关键词
trifluoromethylsulfinate; trifluoromethylseleniate; force constants; structure; DFT calculation; TRIFLUOROMETHANESULFONATE; CONSTANTS; DENSITY;

机译：三氟甲基亚磺酸盐;三氟甲基亚硒酸酯;力常数;结构;DFT计算;三氟甲磺酸磺酸盐;常数;密度;

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1. Vibrational spectra of the trifluoromethylsulfinate anion and scaled quantum mechanical force fields for CF3SO2- and CF3SeO2- [J] . Fernandez LE, Varetti EL Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2006,第3a4期

机译：三氟甲基亚磺酸根阴离子的振动光谱和CF3SO2-和CF3SeO2-的标定量子力学力场
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Vibrational spectra of the trifluoromethylsulfinate anion and scaled quantum mechanical force fields for CF3SO2- and CF3SeO2-

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