Far infrared studies of hydrogen bonding in carboxylic acids—I formic and acetic acids

Jakobsen, R. J.; Mikawa, Y.; Brasch, J. W.

doi:10.1016/0584-8539(67)80107-7

Cited by 117 publications

(48 citation statements)

References 18 publications

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“…1͒, three of which are IR active. The lowest one, 16 42,44,54,55 and were recently reinvestigated. 21 In this context, the band center of 15 was located reliably at 168.47 cm −1 using high resolution spectroscopy, 21 whereas a substantial discrepancy was observed for 24 at 311 cm −1 .…”

Section: A Experimental Spectramentioning

confidence: 99%

“…Infrared 41,42 and Raman spectroscopy 39,40 have been applied and isotope substitution was used to assist the assignments. The out-of-plane ͑o.o.p.͒ bending potential has occasionally been severely underestimated, 43,44 but apart from some assignment gaps, a satisfactory description of the harmonic force field has emerged toward the end of the last century. Nevertheless, the thermal excitation in regular GP spectra results in significant band shape distortions because much less than 10% of the molecules are in the vibrational ground state at room temperature.…”

Section: Introductionmentioning

confidence: 99%

“…The IR coverage of unperturbed intermolecular fundamentals is limited to room temperature GP studies, 21,42,44,54,55 whereas the Raman active fundamentals have been studied in the jet 4 and were recently confirmed in matrix isolation. 48 The interest in intermolecular combination bands is amplified by several quantum studies including anharmonic contributions.…”

Section: Introductionmentioning

confidence: 99%

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Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer

Xue

Suhm

2009

The Journal of Chemical Physics

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Formic acid dimer is held together and kept planar by two strong hydrogen bonds, which give rise to intermolecular vibrations. Raman active fundamentals, overtones, and combination bands involving out-of-plane bending and stretching vibrations of the hydrogen bonds are recorded under jet-cooled, vacuum-isolated conditions between 100 and 750 cm−1 and assigned with the help of isotope substitution. Individual anharmonicity effects are shown to be very small (xi,j=−(1±2) cm−1), where they are accessible by experiment. However, they may accumulate to substantial differences between harmonic and anharmonic fundamental excitations. Preliminary experimental evidence for the most elusive fundamental vibration of formic acid dimer, symmetric OH torsion, is presented. A rigorous experimental reference frame for existing and future high level quantum chemical and dynamical treatments of this important prototype system is provided. The effects of clustering beyond the dimer on the low frequency dynamics are found to be small, whereas argon coating gives rise to blueshifts.

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Section: A Experimental Spectramentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer

Xue

Suhm

2009

The Journal of Chemical Physics

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“…There are four lowwfrequency vibrations associated with relative motions of the two fragments. We obtain these by modifying the corresponding frequencies of the formic acid dimer [22] using the ratios of the appropriate moments of inertia or reduced masses. For the open dimer the six low frequencies include one hydrogen out-ofplane motion, two free rotations (the terminal H about the 0-0 bond and the two O 2 groups about the hydrogen bond), stretching of the hydrogen bond (calculated for a Lennard-Jones potential), and two relative bending motions of the O 2 groups.…”

Section: Ill Description Of Intermediate and Transition Statesmentioning

confidence: 99%

Self‐Reaction of HO₂ and DO₂: Negative temperature dependence and pressure effects

Mozurkewich

Benson

1985

Int J of Chemical Kinetics

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The negative temperature dependence, pressure dependence, and isotope effects of the self-reaction of HO z are modeled~using RRKM theory, by assuming that the reac· tion proceeds via a cyclic, hydrogen-bonded intermediate. The negative temperature dependence is due to a tight transition state, with a negative threshold energy relative to reactants, for decomposition of the intermediate to products. A symmetric structure for this transition state reproduces the observed isotope effect. The weak pressure dependence for DO z self-reaction is due to the approach to the high-pressure limit. Addition of a polar collision partner, such as ammonia or water vapor, enhances the rate by forming an adduct that reacts to produce deexcited intermediate. A detailed model is presented to fit the data for these effects. Large ammonia concentrations should make it possible to reach the high·pressure limit of the self-reaction of HO z .

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“…Liquid formic acid consists of long chains of molecules linked to each other by hydrogen bonds. Solid formic acid can also be isolated in two polymorphic forms (α and β) [10]:…”

Section: Physical Propertiesmentioning

confidence: 99%

Formic Acid

Hietala¹,

Vuori²,

Johnsson³

et al. 2016

Ullmann's Encyclopedia of Industrial Chemistry

143

141

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The article contains sections titled: 1. Introduction 2. Physical Properties 3. Chemical Properties 3.1. Stability 3.2. Carboxylic Acid Reactions 3.3. Other Reactions 4. Production 4.1. Methyl Formate Hydrolysis 4.1.1. Kemira ‐ Leonard Process 4.1.2. BASF Process 4.1.3. USSR Process 4.2. Production from Formates 4.2.1. Formates as Polyol Byproducts 4.2.2. Formates from Carbon Monoxide 4.3. Formic Acid from Carbon Dioxide 4.4. Formic Acid from Biomass 4.5. Other Processes 4.6. Recovery of Formic Acid 5. Environmental Protection 6. Quality Specifications 7. Chemical Analysis 8. Storage and Transportation 9. Legal Aspects 10. Uses 10.1. Biomass Preservation 10.1.1. Silage 10.1.2. Animal Biomass 10.2 Leather 10.3. Textile 10.4. Feed Additives 10.5. Pharmaceuticals and Food Additives 10.6. Other Uses 10.6.1. Rubber Coagulation 10.6.2. Gas desulfurization 10.6.3. Well acidifizers 10.6.4. Formic Acid as Source of Hydrogen and Carbon Dioxide 10.6.5. Cleaning Agents 10.6.6. Solvent Use 11. Economic Aspects 12. Derivatives 12.1. Salts 12.1.1. Sodium Formate 12.1.2. Potassium Formate 12.1.3. Other Formate Salts 12.2. Esters 12.1.1. Methyl Formate 12.1.2. Ethyl Formate 12.2.3. Other Esters 12.3. Performic Acid 13. Toxicology and Occupational Health

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Far infrared studies of hydrogen bonding in carboxylic acids—I formic and acetic acids

Cited by 117 publications

References 18 publications

Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer

Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer

Self‐Reaction of HO₂ and DO₂: Negative temperature dependence and pressure effects

Formic Acid

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Far infrared studies of hydrogen bonding in carboxylic acids—I formic and acetic acids

Cited by 117 publications

References 18 publications

Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer

Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer

Self‐Reaction of HO2 and DO2: Negative temperature dependence and pressure effects

Formic Acid

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Self‐Reaction of HO₂ and DO₂: Negative temperature dependence and pressure effects