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A combined experimental and theoretical study on vibrational spectra of 3-pyridyl methyl ketone
Spectroscopy Letters ( IF 1.7 ) Pub Date : 2020-03-10 , DOI: 10.1080/00387010.2020.1734840 Sibel Celik 1 , Meryem Alp 2 , Senay Yurdakul 2
Spectroscopy Letters ( IF 1.7 ) Pub Date : 2020-03-10 , DOI: 10.1080/00387010.2020.1734840 Sibel Celik 1 , Meryem Alp 2 , Senay Yurdakul 2
Affiliation
Abstract Using some spectral methods and density functional theory calculations, a complete structural, vibrational, thermodynamic, electronic, nonlinear optical properties of 3-pyridyl methyl ketone have been evaluated. The Fourier transform infrared spectrum was obtained for the title molecule at room temperature. In the theoretical calculations, the Becke three Lee-Yang-Parr functional with 6-311++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The infrared spectra were interpreted by using of normal coordinate analysis based on the scaled quantum mechanical force field. In addition, molecular electrostatic potential map, some thermodynamic parameters at different temperatures of compound were investigated.
中文翻译:
3-吡啶基甲基酮振动谱的实验与理论联合研究
摘要 利用光谱方法和密度泛函理论计算,对3-吡啶基甲基酮的完整结构、振动、热力学、电子、非线性光学性质进行了评估。在室温下获得标题分子的傅里叶变换红外光谱。在理论计算中,采用6-311++G(d,p)基组的Becke三Lee-Yang-Parr泛函进行量子力学计算。利用基于尺度量子力学力场的法向坐标分析来解释红外光谱。此外,还研究了分子静电势图,研究了化合物在不同温度下的一些热力学参数。
更新日期:2020-03-10
中文翻译:
3-吡啶基甲基酮振动谱的实验与理论联合研究
摘要 利用光谱方法和密度泛函理论计算,对3-吡啶基甲基酮的完整结构、振动、热力学、电子、非线性光学性质进行了评估。在室温下获得标题分子的傅里叶变换红外光谱。在理论计算中,采用6-311++G(d,p)基组的Becke三Lee-Yang-Parr泛函进行量子力学计算。利用基于尺度量子力学力场的法向坐标分析来解释红外光谱。此外,还研究了分子静电势图,研究了化合物在不同温度下的一些热力学参数。