Heat of dimerization of formic acid by FTIR

Henderson, Giles

doi:10.1021/ed064p88

Cited by 32 publications

(24 citation statements)

References 3 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The spectral changes occurring upon dimerization of formic acid are well illustrated in Figure . First, the ν(OH) band associated with isolated hydroxyls disappears and a new broader band of H-bonded hydroxyls centered at ca .…”

Section: Vibrational Spectra Of Mofsmentioning

confidence: 88%

See 1 more Smart Citation

Power of Infrared and Raman Spectroscopies to Characterize Metal-Organic Frameworks and Investigate Their Interaction with Guest Molecules

et al. 2020

View full text Add to dashboard Cite

The variety of functionalities and porous structures inherent to metal-organic frameworks (MOFs) together with the facile tunability of their properties makes these materials suitable for a wide range of existing and emerging applications. Many of these applications are based on processes involving interaction of MOFs with guest molecules. To optimize a certain process or successfully design a new one, a thorough knowledge is required about the physicochemical characteristics of materials and the mechanisms of their interaction with guest molecules. To obtain such important information, various complementary analytical techniques are applied, among which vibrational spectroscopy (IR and Raman) plays an important role and is indispensable in many cases. In this review, we critically examine the reported applications of IR and Raman spectroscopies as powerful tools for initial characterization of MOF materials and for studying processes of their interaction with various gases. Both the advantages and the limitations of the technique are considered, and the cases where IR or Raman spectroscopy is preferable are highlighted. Peculiarities of MOFs interaction with specific gases and some inconsistent band assignments are also emphasized. Summarizing the broad analytical possibilities of the IR and Raman spectroscopies, we conclude that it can be applied in combinations with other techniques to explicitly establish the structure, properties, and reactivity of MOFs.

show abstract

Section: Vibrational Spectra Of Mofsmentioning

confidence: 88%

“…Absorption spectra of dimer and monomer of formic acid obtained as “positive and negative residual spectra”, respectively, by appropriate linear combinations of high- and low-pressure vapor spectra. Adapted from ref . Copyright 1987 American Chemical Society.…”

Section: Vibrational Spectra Of Mofsmentioning

confidence: 99%

Power of Infrared and Raman Spectroscopies to Characterize Metal-Organic Frameworks and Investigate Their Interaction with Guest Molecules

et al. 2020

View full text Add to dashboard Cite

show abstract

“…[81][82][83][84][85] For nuclear magnetic resonance ͑NMR͒ measurements, Lazaar and Bauer reported that D 0 is no more than 12 kcal/mol, 84 and Henderson reported that ⌬H is 11.45Ϯ0.10 kcal/mol. 85 Colominas et al reported that the contribution of the vibrational energy correction is about 1.7 kcal/mol. 62 D e expected from ⌬H and the vibrational energy correction is 13.2 kcal/mol.…”

Section: Interaction Energies At the Basis-set Limitmentioning

confidence: 99%

Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH–HCOOH complexes

Tsuzuki¹,

Uchimaru²,

Matsumura³

et al. 1999

The Journal of Chemical Physics

121

View full text Add to dashboard Cite

The MP2 intermolecular interaction energies of the title complexes were calculated with the Dunning’s correlation consistent basis sets (cc-pVXZ, X=D, T, Q, and 5) and the interaction energies at the basis set limit were estimated. The second-order Mo/ller–Plesset (MP2) interaction energies greatly depend on the basis sets used, while the Hartree–Fock (HF) energies do not. Small basis sets considerably underestimate the attractive interaction. The coupled cluster single double triple [CCSD(T)] interaction energies are close to the MP2 ones. The expected CCSD(T) interaction energies of the H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH–HCOOH complexes at the basis set limit are −4.90, −5.51, −5.17, −5.45, and −13.93 kcal/mol, respectively, while the HF/cc-pV5Z energies are −3.15, −2.58, −3.60, −2.69, and −11.29 kcal/mol, respectively. The HF calculations greatly underestimate the attractive energies and fail to predict the order of the bonding energies in these complexes. These results show that a large basis set and the consideration of an appropriate electron correlation correction are essential to study interactions of hydrogen bonding complexes by ab initio molecular orbital calculation.

show abstract

“…The complex has been extensively studied, both experimentally [36][37][38][39][40][41][42][43][44] and theoretically. [45][46][47][48][49][50][51][52] According to electron diffraction studies, the structure of FAD is planar with C 2h symmetry, 37,39 as shown in Fig.…”

Section: Formic Acid Dimer "Hcooh…mentioning

confidence: 99%

High-resolution CO-laser sideband spectrometer for molecular-beam optothermal spectroscopy in the 5–6.6 μm wavelength region

Merker

Engels

Madeja

et al. 1999

Review of Scientific Instruments

View full text Add to dashboard Cite

Articles you may be interested inA two-color tunable infrared/vacuum ultraviolet spectrometer for high-resolution spectroscopy of molecules in molecular beams Rev. Sci. Instrum. 83, 014102 (2012); 10.1063/1.3673639 An axial molecular-beam diode laser spectrometer Rev. Sci. Instrum. 75, 46 (2004); 10.1063/1.1634364 A sub-Doppler resolution double resonance molecular beam infrared spectrometer operating at chemically relevant energies (2 eV) Rev. Sci. Instrum. 71, 4032 (2000)

show abstract

Heat of dimerization of formic acid by FTIR

Cited by 32 publications

References 3 publications

Power of Infrared and Raman Spectroscopies to Characterize Metal-Organic Frameworks and Investigate Their Interaction with Guest Molecules

Power of Infrared and Raman Spectroscopies to Characterize Metal-Organic Frameworks and Investigate Their Interaction with Guest Molecules

Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH–HCOOH complexes

High-resolution CO-laser sideband spectrometer for molecular-beam optothermal spectroscopy in the 5–6.6 μm wavelength region

Contact Info

Product

Resources

About