Studying the Effect of Temperature on the Formation of Hydrogen Bond Dimers: A FTIR and Computational Chemistry Lab for Undergraduate Students

Rodriguez Ortega P. G.; Montejo M.; Valera M. S.; Lopez Gonzalez J. J.

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Studying the Effect of Temperature on the Formation of Hydrogen Bond Dimers: A FTIR and Computational Chemistry Lab for Undergraduate Students

机译：研究温度对氢键二聚体形成的影响：本科生的FTIR和计算化学实验室

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This laboratory experiment allows one to study the effect of temperature in the process of formation of hydrogen bound cyclic dimers of benzoic acid (BA). The implementation of the proposed methodology, which comprises the use of FTIR spectroscopy and quantum chemistry calculations, enables the obtaining of the thermodynamic parameters of the dimerization reaction and their subsequent validation by computational chemistry calculations. Hence, the students are involved in a practical learning scheme focused in the study of a central topic in chemistry, such as hydrogen bonding, with the final purpose being to train chemistry students in applying theoretical-experimental approaches to extract meaningful data and valuable information for explaining experimental observables.

机译：该实验室实验允许人们研究温度在苯甲酸（BA）的氢结合环状二聚体的形成过程中。所提出的方法，包括使用FTIR光谱和量子化学计算，使得能够通过计算化学计算获得二聚反应的热力学参数及其随后的验证。因此，学生们参与了一个专注于研究化学中的核心课题的实用学习计划，例如氢键，最终目的是培训化学学生应用实验方法，以提取有意义的数据和有价值的信息解释实验可观察品。

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《Journal of Chemical Education》 |2019年第8期|共13页
作者
Rodriguez Ortega P. G.; Montejo M.; Valera M. S.; Lopez Gonzalez J. J.;
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作者单位

Univ Jaen Fac Expt Sci Dept Phys &

Analyt Chem E-23071 Jaen Spain;

Univ Jaen Fac Expt Sci Dept Phys &

Analyt Chem E-23071 Jaen Spain;

Univ Jaen Fac Expt Sci Dept Phys &

Analyt Chem E-23071 Jaen Spain;

Univ Jaen Fac Expt Sci Dept Phys &

Analyt Chem E-23071 Jaen Spain;

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正文语种 eng
中图分类化学;
关键词
Upper-Division Undergraduate; Physical Chemistry; Computational Chemistry; Hydrogen-Bonding; IR Spectroscopy;

机译：大分段本科;物理化学;计算化学;氢键;红外光谱;

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1. Studying the Effect of Temperature on the Formation of Hydrogen Bond Dimers: A FTIR and Computational Chemistry Lab for Undergraduate Students [J] . Rodriguez Ortega P. G., Montejo M., Valera M. S., Journal of Chemical Education . 2019,第8期

机译：研究温度对氢键二聚体形成的影响：本科生的FTIR和计算化学实验室
2. Determining the Energetics of the Hydrogen Bond through FTIR: A Hands-On Physical Chemistry Lab Experiment [J] . Guerin Abby C., Riley Kristi, Rupnik Kresimir, Journal of Chemical Education . 2016,第6期

机译：通过FTIR确定氢键的能量：实际物理化学实验
3. HYDROGEN BONDS AND HYDROGEN-BONDED SYSTEMS IN MANNICH BASES OF 2,2'-BIPHENOL - AN FTIR STUDY OF THE PROTON POLARIZABILITY AND FERMI RESONANCE EFFECTS AS A FUNCTION OF TEMPERATURE [J] . Brzezinski B., Rabold A., Zundel G., Journal of Molecular Structure . 1995,第2期

机译：2,2'-联苯酚曼尼基中的氢键和氢键体系-质子极化率和费米共振效应随温度变化的FTIR研究
4. A study of non-infrared-active hydrogen bonding in a-Si:H thin film using combined calibrated temperature desorption spectroscopy and FTIR [C] . D. J. Santjojo, J. C. L. Cornish, M. O. G. Talukder Materials Research Society Symposium . 2001

机译：使用组合校准温度解吸光谱和FTIR的A-Si：H薄膜非红外活性氢键研究
5. Insights into Chemical Reactivity: I. Computational Study of the Primary Versus Secondary O-18 Equilibrium Isotope Effects on Acidity, II. Low-temperature Studies on the Hydrogen-bond Symmetry of Hydrogen Cyclohexene-1,2-dicarboxylate Monoanion in an Organic Medium, III. Computational Study of the Base-catalyzed Decomposition of Malonic Anhydride. [D] . Burke, Kathryn D. 2013

机译：对化学反应性的见解：I.初级对O-18平衡同位素对酸度的影响的计算研究，II。有机介质中环己烯1,2-二羧酸单氢阴离子氢键对称性的低温研究，III。丙二酸酐的碱催化分解的计算研究。
6. Mechanistic and Computational Studies of Oxidatively-Induced Aryl–CF3 Bond-Formation at Pd: Rational Design of Room Temperature Aryl Trifluoromethylation [O] . Nicholas D. Ball, J. Brannon Gary, Yingda Ye, -1

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7. WEAK HYDROGEN BONDING IN COMPLEXES OF SELENOPHENE AND WATER: A MATRIX ISOLATION FTIR AND COMPUTATIONAL STUDY [O] . Josh Newby, Tiara Sivells 2020

机译：硒素和水中复合物中的弱氢键合：矩阵隔离FTIR和计算研究
8. Vibrational Spectroscopy Study of CH3COOH, CH3COOD and (13)CD3COOH(D) Adsorption on Pt(111). 1. Surface Dimer Formation and Hydrogen Bonding. [R] . Gao, Q., Hemminger, J. C. 1991

机译：CH3COOH，CH3COOD和（13）CD3COOH（D）在pt（111）上吸附的振动光谱研究。 1.表面二聚体形成和氢键合。

Studying the Effect of Temperature on the Formation of Hydrogen Bond Dimers: A FTIR and Computational Chemistry Lab for Undergraduate Students

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