Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations

Delcroix Pauline; Pagliai Marco; Cardini Gianni; Begue Didier; Hanoune Benjamin

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Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations

机译：原子动力学模拟与量子化学计算在甲醛水溶液拉曼光谱中鉴定二（甲醛）二醇

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Di(oxymethylene)glycol forms in formaldehyde aqueous solutions by polymerization of methanediol. The structure and hydrogen bond interactions of di(oxymethylene)glycol with water were characterized by performing Car-Parrinello molecular dynamics simulations. The anharmonic vibrational frequencies of di(oxymethylene)glycol in solution were determined with ab initio calculations considering explicitly the hydrogen-bonded water molecules, while other interactions with solvent were described within a polarizable continuum model approach. The calculations allow for a detailed interpretation of the experimental Raman spectrum of formaldehyde aqueous solutions, leading to the assignment of the band at 920 cm(-1) to the symmetric CO stretching mode of di(oxymethylene)glycol.

机译：二（甲醛）二醇通过甲烷二醇的聚合在甲醛水溶液中形成。通过进行Car-Parrinello分子动力学模拟来表征二（甲醛）二醇与水的结构和氢键相互作用。在考虑到氢键水分子的情况下，通过从头算来确定溶液中二（甲醛）二醇的非谐振动频率，同时在可极化连续体模型方法中描述了与溶剂的其他相互作用。这些计算可以详细解释甲醛水溶液的实验拉曼光谱，从而将920 cm（-1）的谱带分配给二（甲醛）二醇的对称CO拉伸模式。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第38期|共9页
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Delcroix Pauline; Pagliai Marco; Cardini Gianni; Begue Didier; Hanoune Benjamin;
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1. Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations [J] . Delcroix Pauline, Pagliai Marco, Cardini Gianni, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第38期

机译：原子动力学模拟与量子化学计算在甲醛水溶液拉曼光谱中鉴定二（甲醛）二醇
2. Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations [J] . Delcroix Pauline, Pagliai Marco, Cardini Gianni, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第38期

机译：原子动力学模拟与量子化学计算在甲醛水溶液拉曼光谱中鉴定二（甲醛）二醇
3. Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations [J] . Delcroix Pauline, Pagliai Marco, Cardini Gianni, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第2期

机译：从量子化学计算和从头算分子动力学模拟的水溶液中甲烷的结构和光谱性质
4. A Molecular Dynamics Study of Alkaline Earth Metal andTransition Metal Cations Interaction with Methanol andEthylene Glycol in Aqueous Solution [C] . Hualin Li, Amy T.Kan, M B. Tomson American Chemical Society National Meeting . 2011

机译：碱土金属和丙二醇在水溶液中的分子动力学研究与甲醇和乙二醇相互作用
5. Molecular dynamics simulations of 1,2-disubstituted (hydroxy- and amino-) ethanes: Pure molecular liquids and their aqueous solutions. [D] . Gubskaya, Anna V. 2003

机译：1,2-二取代（羟基和氨基）乙烷的分子动力学模拟：纯分子液体及其水溶液。
6. Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations [O] . Ying Xiong, Hai-Ting Lu, Yongjian Li, 2006

机译：分子动力学模拟和混合量子力学/分子力学计算表征磷酸二酯酶4和5中催化配体桥联金属离子
7. Molecular dynamics simulations of aqueous urea solutions - study of dimer stability and solution structure, and calculation of the total nitrogen radial distribution function G-N(r) [O] . Boek, E.S., Briels, Willem J. 1993

机译：尿素水溶液的分子动力学模拟-二聚体稳定性和溶液结构的研究，以及总氮径向分布函数G-N（r）的计算

Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations

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