Spectral features of guanidinium-carboxylate salt bridges. The combined ATR-IR and theoretical studies of aqueous solution of guanidinium acetate

Levina Elena O.; Lokshin Boris V.; Mai Bich D.; Vener Mikhail V.

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Spectral features of guanidinium-carboxylate salt bridges. The combined ATR-IR and theoretical studies of aqueous solution of guanidinium acetate

机译：胍盐-羧酸盐桥的光谱特征。结合ATR-IR和乙酸胍水溶液的理论研究

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The spectrum of guanidinium acetate in aqueous solution has been recorded by attenuated total reflectance infrared spectroscopy (ATR-IR). Assignments of the bands have been done using the polarizable continuum model (PCM). Three IR intensive bands at 1670, 1550, and 1410 cm(-1) are associated with stretching and bending vibrations of the groups forming a ring of six heavy atoms of the bidentate configuration of guanidinium acetate. The relatively weak broad band near 2200 cm-1 is tentatively assigned to the stretching vibration of the N-H center dot center dot center dot O fragment of the hydrogen-bonded ion pairs. (C) 2016 Elsevier B.V. All rights reserved.

机译：水溶液中乙酸胍盐的光谱已通过衰减全反射红外光谱法（ATR-IR）记录。使用可极化连续体模型（PCM）完成了频段分配。在1670、1550和1410 cm（-1）处的三个IR增强带与形成醋酸胍的双齿构型的六个重原子环的基团的拉伸和弯曲振动相关。暂时将2200 cm-1附近的较弱的宽带分配给氢键离子对的N-H中心点中心点中心点O片段的拉伸振动。（C）2016 Elsevier B.V.保留所有权利。

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《Chemical Physics Letters》 |2016年第null期|共4页
作者
Levina Elena O.; Lokshin Boris V.; Mai Bich D.; Vener Mikhail V.;
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Contact ion pair; Intermolecular hydrogen bonds; DFT computations; Polarizable continuum model; Classical MD simulations;

机译：接触离子对;分子间氢键;DFT计算;可极化连续体模型;经典MD模拟;

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1. Spectral features of guanidinium-carboxylate salt bridges. The combined ATR-IR and theoretical studies of aqueous solution of guanidinium acetate [J] . Levina Elena O., Lokshin Boris V., Mai Bich D., Chemical Physics Letters . 2016,第Null期

机译：胍盐-羧酸盐桥的光谱特征。结合ATR-IR和乙酸胍水溶液的理论研究
2. Antagonistic Effect of Acetates in C–N Bond Formation with In Situ Generated Diazonium Salts: A Combined Theoretical and Experimental Study [J] . Fabre Indira, Perego Luca Alessandro, Bergès Julien, European journal of organic chemistry . 2016,第35期

机译：用原位生成的重氮盐对C-N键形成乙酸盐的拮抗作用：一种综合理论和实验研究
3. Rotational isomerism about acyl-oxygen bond in two envelope conformations and vibrational spectral analysis of cyclopentyl acetate-a combined theoretical and experimental study [J] . Indrajit Bandyopadhyay, Kyung Hui Oh, Sik Lee, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2004,第1a3期

机译：理论和实验研究相结合的两个包膜构型中酰基-氧键的旋转异构和振动光谱分析
4. SEM-EDX and ATR-IR Studies of the Mechanistic Insight into Efficient Removal of Chromium (VI) from Aqueous Solution by Very Small Surface Area Contained Adsorbent [C] . Md. Abdul Hannan, Tajmeri S. A. Islam, Abu Jafar Mahmood, International Conference on Materials Engineering and Science . 2020

机译：SEM-EDX和ATR-IR通过非常小的表面积从水溶液中有效除去铬（VI）的机械洞察的研究
5. Ester hydrolysis of cellulose acetate and cellulose acetate phthalate in aqueous suspension and solution, and solid state. [D] . Garcia, Thomas Patrick. 1989

机译：醋酸纤维素和醋酸纤维素邻苯二甲酸酯在水悬浮液和溶液中的酯水解，呈固态。
6. Hydration of the Carboxylate Group in Anti-InflammatoryDrugs: ATR-IR and Computational Studies of Aqueous Solution of SodiumDiclofenac [O] . ElenaO. Levina, Nikita V. Penkov, Natalia N. Rodionova, 2018

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7. Studies on the Aqueous Solutions of Guanidinium Salts. VII. Activity Coefficients and Partial Molar Volumes for Guanidinium Salts with Hydrophobic Counter Anions in Aqueous Solutions [O] . Koichiro Miyajima, Hiromitsu Yoshida, Masayuki Nakagaki 1978

机译：胍盐水溶液研究。 VII。用水溶液中疏水抗体阴离子的胍盐的活性系数和偏摩尔体积

Spectral features of guanidinium-carboxylate salt bridges. The combined ATR-IR and theoretical studies of aqueous solution of guanidinium acetate

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