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首页> 外文期刊>The Journal of Chemical Physics >Identification of the dimethylamine-trimethylamine complex in the gas phase
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Identification of the dimethylamine-trimethylamine complex in the gas phase

机译:气相中二甲胺-三甲胺络合物的鉴定

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We have identified the dimethylamine-trimethylamine complex (DMA-TMA) at room temperature in the gas phase. The Fourier transform infrared (FTIR) spectrum of DMA-TMA in the NH-stretching fundamental region was obtained by spectral subtraction of spectra of each monomer. Explicitly correlated coupled cluster calculations were used to determine the minimum energy structure and interaction energy of DMA-TMA. Frequencies and intensities of NH-stretching transitions were also calculated at this level of theory with an anharmonic oscillator local mode model. The fundamental NH-stretching intensity in DMA-TMA is calculated to be approximately 700 times larger than that of the DMA monomer. The measured and calculated intensity is used to determine a room temperature equilibrium constant of DMA-TMA of 1.7 × 10 ~(-3) atm ~(-1) at 298 K.
机译:我们已经确定了室温下气相中的二甲胺-三甲胺络合物(DMA-TMA)。通过对每个单体的光谱进行光谱扣除,获得了在NH拉伸基本区域中DMA-TMA的傅立叶变换红外(FTIR)光谱。显式相关的耦合簇计算用于确定DMA-TMA的最小能量结构和相互作用能。在此理论水平下,还使用非谐振荡器局部模式模型计算了NH拉伸跃迁的频率和强度。计算得出,DMA-TMA中的基本NH拉伸强度约为DMA单体的700倍。测量和计算的强度用于确定298 K下DMA-TMA的室温平衡常数为1.7×10〜(-3)atm〜(-1)。

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