Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

被引:12
作者
Delcroix, Pauline [1 ]
Pagliai, Marco [2 ]
Cardini, Gianni [2 ]
Begue, Didier [3 ]
Hanoune, Benjamin [1 ]
机构
[1] Univ Lille 1, Lab Physicochim Proc Combust & Atmosphere, UMR CNRS 8522, F-59655 Villeneuve Dascq, France
[2] Univ Florence, Dipartimento Chim Ugo Schiff, I-50019 Florence, Italy
[3] Univ Pau & Pays Adour, UMR CNRS 5254, Equipe Chim Phys, Inst Sci Analyt & Physiochim Environm & Mat IPREM, F-64053 Pau 9, France
关键词
THEORETICAL-MODELS; RAMAN-SPECTRA; VAPOR-LIQUID; FORMALDEHYDE; WATER; SOLVATION; CATALYSIS; EQUILIBRIUM; FORM;
D O I
10.1021/jp510759r
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The structural, electronic, and spectroscopic properties of methanediol in aqueous solutions have been studied by a combined approach based on CarParrinello molecular dynamics simulations and ab initio calculations. The hydrogen bond interactions between the solute and water have been characterized, showing the important role of the solvent in the stabilization of the methanediol conformers in solution. First insights on the experimental vibrational spectra have been obtained by the analysis of the simulation results, with particular regard to the most prominent band at 1050 cm(-1) that has been attributed to both the symmetric and antisymmetric CO stretching modes. The assignment has been completed adopting both electric and mechanical anharmonic calculations considering the interactions with the solvent using a polarizable continuum model.
引用
收藏
页码:290 / 298
页数:9
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