1 : 2 formic acid/acetylene complexes: Ab initio and matrix isolation studies of weakly interacting systems

Sanchez-Garcia E; George L; Montero LA; Sander W

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1 : 2 formic acid/acetylene complexes: Ab initio and matrix isolation studies of weakly interacting systems

机译：1：1甲酸/乙炔复合物：弱相互作用系统的从头算和基质分离研究

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The complexes formed by noncovalent interactions between one molecule of formic acid and two molecules of acetylene are investigated by DFT and ab initio methods and characterized by matrix isolation spectroscopy. Six complexes with binding energies between -3.93 and -7.98 kcal/mol (MP2/cc-pVTZ + ZPE) are identified. The three most strongly bound complexes are found within a range of I kcal/mol. The binding interactions in these complexes are OH...pi, CH...pi, and CH...O interactions that can be classified as weak hydrogen bonds. The competition between these weak hydrogen bonds is discussed in detail. Matrix isolation spectroscopy allowed for the characterization of the most strongly bound complex by its IR spectrum.

机译：通过DFT和从头算方法研究了一分子甲酸和两分子乙炔之间非共价相互作用形成的配合物，并通过基质分离光谱法对其进行了表征。鉴定出六个结合能在-3.93和-7.98 kcal / mol之间的复合物（MP2 / cc-pVTZ + ZPE）。发现三种最牢固结合的复合物在1kcal / mol的范围内。这些复合物中的结合相互作用为OH ... pi，CH ... pi和CH ... O相互作用，可以将其归为弱氢键。这些弱氢键之间的竞争进行了详细讨论。基质分离光谱法可以通过其红外光谱表征最强结合的复合物。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第52期|共9页
作者
Sanchez-Garcia E; George L; Montero LA; Sander W;
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MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; C-H BONDS; ACETYLENE DIMER; HYDROGEN-BONDS; ARGON MATRIX; ACID DIMER; ENERGY; MODEL; MECHANISM;

机译：分子轨道方法;高斯基组;C-H键;乙炔二聚体;氢键;Argon矩阵;酸二聚体;能量;模型;机理;

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1. 1 : 2 formic acid/acetylene complexes: Ab initio and matrix isolation studies of weakly interacting systems [J] . Sanchez-Garcia E, George L, Montero LA, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第52期

机译：1：1甲酸/乙炔复合物：弱相互作用系统的从头算和基质分离研究
2. Matrix Isolation and Ab Initio Study of the Noncovaient Complexes between Formamide and Acetylene [J] . Artur Mardyukov, Elsa Sanchez-Garcia, Wolfram Sander The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第6期

机译：甲酰胺与乙炔之间非长链配合物的基质分离和从头算研究
3. Matrix Isolation Infrared and ab Initio Study of Formic Acid-Acetylene Interaction: Example of H…π and C-H…O Interaction [J] . Lisa George, Elsa Sanchez-Garcia, Wolfram Sander The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第35期

机译：甲酸-乙炔相互作用的基质分离红外和从头算研究：H…π和C-H…O相互作用的例子
4. MATRIX ISOLATION FTIR AND AB INITIO STUDIES ON THE CONFORMATIONS OF DIMETHYL AND DIETHYL CARBONATE AND THEIR COMPLEXES WITH WATER [C] . BISHNU PRASAD KAR, N. RAMANATHAN, K. SUNDARARAJAN, International Symposium on Molecular Spectroscopy . 2011

机译：基质隔离FTIR和AB Initio关于二甲基和碳酸二乙酯的构象及其复合物用水的研究
5. Matrix-isolation and computational studies of transient polyhalogenated intermediates and weakly-bound complexes. [D] . Kalume, Aimable. 2013

机译：瞬态多卤代中间体和弱结合复合物的基质分离和计算研究。
6. Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes [O] . Andrea Victora, Heiko M. Möller, Thomas E. Exner 2014

机译：准确的从头开始预测核酸和核酸/蛋白质复合物的NMR化学位移
7. Laser spectroscopy, matrix isolation and ab initio studies of free radicals and weakly bound complexes. [O] . Butler, Peter Robert. 2002

机译：自由基和弱结合复合物的激光光谱，基质分离和从头算研究。
8. Matrix Isolation Studies Ⅰ. Infrared Studies of Hydrogen Bonding of Water by the Matrix Isolation Technique Ⅱ. Reaction Kinetics by the Matrix Isolation Method:Diffusion in Argon; cis-trans Isomerization of Nitrous Acid [R] . M. Van Thiel, E. D. Becker, G. C. Pimentel 1957

机译：基质分离研究Ⅰ。基质分离技术对水氢键的红外研究Ⅱ。基质分离法反应动力学：氩气扩散;亚硝酸的顺反异构化

1 : 2 formic acid/acetylene complexes: Ab initio and matrix isolation studies of weakly interacting systems

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