Comment on gas phase infrared spectrum and ab initio calculations of phosphorus(III) thiocyanide, SPCN

McNaughton D; Robertson EG

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Comment on gas phase infrared spectrum and ab initio calculations of phosphorus(III) thiocyanide, SPCN

机译：硫氰酸磷（SPCN）气相红外光谱和从头算的评论

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We show that two of the three bands assigned to SPCN are assignable to cyanogen and that the bands assigned to SPCl are done so in error, with the 712 cm(-1) band in the spectrum of Allaf and Odeh assignable to HCN. There is no evidence for either ClPS or SPCN in the spectra shown. Finally low resolution IR spectroscopy by itself, whilst useful in assisting in the identification of pyrolysis products does not provide unambiguous identification and requires support by rigorous computation, band modelling and correct use of the literature. None of these are evidenced in the present paper of Allaf and Odeh nor indeed in the work that was the subject of our previous criticism and re-analysis. (c) 2006 Elsevier B.V. All rights reserved.

机译：我们显示分配给SPCN的三个频带中的两个可分配给氰根，分配给SPC1的频带这样做是错误的，在Allaf和Odeh谱中的712 cm（-1）频带可分配给HCN。在所示光谱中没有ClPS或SPCN的证据。最后，低分辨率红外光谱法本身虽然有助于辅助热解产物的鉴定，但不能提供明确的鉴定，并且需要严格的计算，能带建模和正确使用文献的支持。这些都没有在阿拉夫和奥德的本论文中得到证实，也没有在我们以前的批评和重新分析的主题中得到证实。（c）2006 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3页
作者
McNaughton D; Robertson EG;
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正文语种 eng
中图分类分析化学;
关键词
infrared spectroscopy; pyrolysis; mis-assignment; SCN MOLECULE; SPECTROSCOPY; GENERATION; IR;

机译：红外光谱;热解;误分配;SCN分子;光谱学;生成;红外光谱;

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专利

1. Comment on gas phase infrared spectrum and ab initio calculations of phosphorus(III) thiocyanide, SPCN [J] . McNaughton D, Robertson EG Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2006,第3a4期

机译：硫氰酸磷（SPCN）气相红外光谱和从头算的评论
2. Gas-phase infrared spectra and ab initio study of phosphorus(III) oxyhalides OPBr and OPI [J] . Boustani I., Allaf AW. Vibrational Spectroscopy: An International Journal devoted to Applications of Infrared and Raman Spectroscopy . 1998,第2期

机译：磷（III）卤氧化物OPBr和OPI的气相红外光谱和从头算研究
3. Improved assignments of the vibrational fundamental modes of ortho-, meta-, and para-xylene using gas- and liquid-phase infrared and Raman spectra combined with ab initio calculations: Quantitative gas-phase infrared spectra for detection [J] . Lindenmaier Rodica, Scharko Nicole K., Tonkyn Russell G., Journal of Molecular Structure . 2017,第期

机译：使用煤气和液相红外线和拉曼光谱与AB Initio计算结合的振动基本模式改善振动基本模式的作用：定量气相红外光谱进行检测
4. AB INITIO CALCULATIONS OF INFRARED ABSORPTION CROSS SECTIONS OF CO_2 GAS [C] . Zhi Liang, Hai-Lung Tsai IMECE2008;ASME international mechanical engineering congress and exposition . 2009

机译：CO_2气体红外吸收截面的从头算
5. Conformational studies by infrared and Raman spectroscopy, supported by ab initio calculations, of some organophosphorus compounds [D] . Xiao, Jinpeng 2001

机译：通过红外和拉曼光谱进行的构象研究，从头算计算支持一些有机磷化合物
6. Stable GaSe-Like Phosphorus Carbide Monolayer with Tunable Electronic and Optical Properties from Ab Initio Calculations [O] . Xiaolin Cai, Zhili Zhu, Weiyang Yu, 2018

机译：从头算算起具有可调电子和光学性质的稳定的GaSe样碳化钨单层
7. Prediction of Vibrational Spectra by Computational Chemistry. Ab initio Molecular Orbital Calculation of Vibrational Frequencies and infrared Intensities of Gas Phase Dichloromethane Molecules CH2Cl2, CHDCl2 and CD2Cl2. [O] . Kazutoshi TANABE, Takatoshi MATSUMOTO, Seiji TSUZUKI 2002

机译：计算化学预测振动光谱。 AB Initio分子轨道计算振动频率和气相二氯甲烷分子CH 2 Cl 2，CHDCl2和CD2Cl2的红外浓度。

Comment on gas phase infrared spectrum and ab initio calculations of phosphorus(III) thiocyanide, SPCN

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