氯原子與甲硫醇反應的紅外光譜研究
IR Spectroscopic studies of the Reactions of Atomic Chlorine with CH3SH
Wen-jui Lo
General Education Center
Tzu Chi College of Technology
Abstract
Except CH3SCl, new species CH3SHCl· and CH2ClSH are produced and identified with infrared (IR) absorption spectra on the reactions CH3SH with Cl atoms generated from a mixture Cl2/Ar with microwave discharge. Lines at 2932.1, 2623.3, 1424.0, 1417.1, 1305.8, 1068.5, 957.5, 793.6 and 692.6 cm-1 are assigned to CH3SHCl, whereas lines at 2961.8, 1435.3, 1258.0, 1170.4, 987.4, 702.3 and 622.5 cm-1 to CH2ClSH, respectively. The assignments were derived based on the experiments of CD3SH isotopmer and theoretical calculation. The geometries, energies, vibrational frequencies and infrared intensities of CH3SCl, CH2ClSH and CH3SHCl· are predicted using density-functional theories (B3P86 and B3LYP methods with aug-cc-pVTZ basis sets). In addition to CH2ClSH and CH3SHCl·, previous reported lines due to CH3SCl (3009.9, 2991.8, 2927.2, 1439.0, 1314.5, 964.0, 957.3, 705.6 and 519.0 cm-1) were also observed.
Keywords: methanethiol, CH3SHCl, CH2ClSH, CH3SHCl
氯原子與甲硫醇反應的紅外光譜研究
羅文瑞
慈濟技術學院通識教育中心
摘 要
以微波裂解氯產生的氯原子與甲硫醇反應，經由紅外線吸收光譜得知，除了 CH3SCl外，並有其他新物種 CH3SHCl 和 CH2ClSH產生。位於 2932.1, 2623.3, 1424.0, 1417.1, 1305.8, 1068.5, 957.5, 793.6 and 692.6 cm-1 的譜線被指派為 CH3SHCl，然而在 2961.8, 1435.3, 1258.0, 1170.4, 987.4, 702.3 和 622.5 cm-1的譜線則被指派為 CH2ClSH。這些指派主要是依據CD3SH同位素實驗及理論計算結果推知。並利用密度函數理論(aug-cc-pVTZ為基底的B3P86 和 B3LYP方法)計算預測了CH3SCl, CH2ClSH 和 CH3SHCl 的幾何結構、能量、振動頻率和紅外吸收強度。另外，除了 CH2ClSH and CH3SHCl外， 以前文獻記載的 CH3SCl (3009.9, 2991.8, 2927.2, 1439.0, 1314.5, 964.0, 957.3, 705.6 and 519.0 cm-1)紅外吸收譜線也被觀測到。
關鍵字: 甲硫醇, CH3SHCl, CH2ClSH
Wen-jui Lo
General Education Center
Tzu Chi College of Technology
Abstract
Except CH3SCl, new species CH3SHCl· and CH2ClSH are produced and identified with infrared (IR) absorption spectra on the reactions CH3SH with Cl atoms generated from a mixture Cl2/Ar with microwave discharge. Lines at 2932.1, 2623.3, 1424.0, 1417.1, 1305.8, 1068.5, 957.5, 793.6 and 692.6 cm-1 are assigned to CH3SHCl, whereas lines at 2961.8, 1435.3, 1258.0, 1170.4, 987.4, 702.3 and 622.5 cm-1 to CH2ClSH, respectively. The assignments were derived based on the experiments of CD3SH isotopmer and theoretical calculation. The geometries, energies, vibrational frequencies and infrared intensities of CH3SCl, CH2ClSH and CH3SHCl· are predicted using density-functional theories (B3P86 and B3LYP methods with aug-cc-pVTZ basis sets). In addition to CH2ClSH and CH3SHCl·, previous reported lines due to CH3SCl (3009.9, 2991.8, 2927.2, 1439.0, 1314.5, 964.0, 957.3, 705.6 and 519.0 cm-1) were also observed.
Keywords: methanethiol, CH3SHCl, CH2ClSH, CH3SHCl
氯原子與甲硫醇反應的紅外光譜研究
羅文瑞
慈濟技術學院通識教育中心
摘 要
以微波裂解氯產生的氯原子與甲硫醇反應，經由紅外線吸收光譜得知，除了 CH3SCl外，並有其他新物種 CH3SHCl 和 CH2ClSH產生。位於 2932.1, 2623.3, 1424.0, 1417.1, 1305.8, 1068.5, 957.5, 793.6 and 692.6 cm-1 的譜線被指派為 CH3SHCl，然而在 2961.8, 1435.3, 1258.0, 1170.4, 987.4, 702.3 和 622.5 cm-1的譜線則被指派為 CH2ClSH。這些指派主要是依據CD3SH同位素實驗及理論計算結果推知。並利用密度函數理論(aug-cc-pVTZ為基底的B3P86 和 B3LYP方法)計算預測了CH3SCl, CH2ClSH 和 CH3SHCl 的幾何結構、能量、振動頻率和紅外吸收強度。另外，除了 CH2ClSH and CH3SHCl外， 以前文獻記載的 CH3SCl (3009.9, 2991.8, 2927.2, 1439.0, 1314.5, 964.0, 957.3, 705.6 and 519.0 cm-1)紅外吸收譜線也被觀測到。
關鍵字: 甲硫醇, CH3SHCl, CH2ClSH
