Benchmark ab initio calculations of formaldehyde, H2CO

Bruna, Pablo J.; Hachey, Michel R. J.; Grein, Friedrich

doi:10.1016/s0166-1280(97)90281-5

Cited by 35 publications

(28 citation statements)

References 185 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…CO + H 2 to proceed in the gas phase with an energy barrier of 80.3 kcal/mol, in good agreement with the experimental value of 79.2 AE 0.8 kcal/mol [51,52] and other theoretical results [53][54][55][56][57][58][59][60][61][62][63][64]. The geometries of the reactants, products, and transition state are also in good agreement with other theoretical calculations.…”

Section: Unimolecular Decomposition Of Formaldehydesupporting

confidence: 90%

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

Santiso

Kostov

George

et al. 2007

Applied Surface Science

View full text Add to dashboard Cite

Section: Unimolecular Decomposition Of Formaldehydesupporting

confidence: 90%

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

Santiso

Kostov

George

et al. 2007

Applied Surface Science

View full text Add to dashboard Cite

“…The intermediate CH 3 O may be replaced with CH 2 OH. From the reported binding energies of these molecules ( Bruna et al 1997;Bauschlicher et al 1992), until the third step in which CH 3 O is formed, reactions with H 2 molecules, i.e., CO þ H 2 ! HCO þ H, HCO þ H 2 !…”

Section: Introductionmentioning

confidence: 99%

Conversion of H₂CO to CH₃OH by Reactions of Cold Atomic Hydrogen on Ice Surfaces below 20 K

Hidaka

Watanabe

Shiraki

et al. 2004

ApJ

119

109

View full text Add to dashboard Cite

The conversion of formaldehyde ( H 2 CO) to methanol (CH 3 OH ) by successive hydrogenation on H 2 O ice was measured at 10, 15, and 20 K using atomic hydrogen beams of 30 and 300 K. The conversion rates and CH 3 OH yields under the 30 K beam are very similar to those under the 300 K beam at all ice temperatures, demonstrating that the reaction is independent of beam temperature. The dependence of the conversion rates on ice temperature is consistent with that for previous experiments on CO hydrogenation. The conversion rate for H 2 CO ! CH 3 OH at 15 K was found to be about half that for CO ! H 2 CO. The dependence of the reactions on the initial thickness of H 2 CO was also measured. More than 80% of H 2 CO was converted to CH 3 OH for H 2 CO layers of less than 1 monolayer in average thickness. Irradiation of CH 3 OH with H atoms did not produce H 2 CO, demonstrating that the reverse process, CH 3 OH ! H 2 CO ( H abstraction), is minor compared to the forward process.

show abstract

“…4a and 5. Moreover, the experimental harmonic and anharmonic values of formaldehyde in the gas phase [50] represented by a star symbol, falls ideally on the linear least square fit line.…”

Section: Ftir Measurementsmentioning

confidence: 79%

“…Four model molecules, for which accurate experimental IR data are available from the literature, were selected: water [49], formaldehyde [50], formamide (FMA) [17,51] and N-methylacetamide (NMA) [23,52,53]. The number of basis set used depended on the size of molecule studied and the necessary computational time.…”

Section: Methodsmentioning

confidence: 99%

“…To check this approach in Tables S2A, S2B in the Electronic Supplementary Material, and in Table 3 we collected harmonic and anharmonic frequencies of C=O stretch mode for the studied molecules. The CBS harmonic [50] d From [51] e From [52], the value is very low f This work, two different carbonyl bands of Ac-(E)-ΔPhe-NMe 2 in CHCl 3 frequencies (obtained with Jensen's basis sets), and those obtained with smaller ones (Pople's 6-31+G** and 6-311++G** basis set) are considered. The latter are feasible for VPT2 calculation of larger molecules and are used for obtaining anharmonic correction, which is subsequently applied to improve on "accurate" CBS harmonic frequency.…”

Section: Ftir Measurementsmentioning

confidence: 99%

See 1 more Smart Citation

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

et al. 2011

View full text Add to dashboard Cite

A linear correlation between harmonic and anharmonic frequencies of water calculated at B3LYP level of theory was observed with a number of basis sets. Similar relationships were found in both the gas phase and solution for several small molecules. The best correlation was found for C = O stretch mode in formaldehyde, formamide and N-methylacetamide. The average difference between B3LYP harmonic and anharmonic ν(C = O) frequencies calculated with several basis sets in these molecules was 30 cm(-1). The ad hoc correction of -30 cm(-1), added to harmonic frequencies of two different carbonyl groups present in a structure of a larger molecule was tested as a fast way of predicting anharmonic frequencies without elaborated calculations. The proposed approach was tested successfully on a larger molecule of E and Z isomers of N-acetyl-α,β-dehydrophenylalanine N',N'-dimethylamide [Ac-(E/Z)-ΔPhe-NMe(2)] and the estimated anharmonic ν(C = O) frequencies were close to directly calculated results.

show abstract

Benchmark ab initio calculations of formaldehyde, H2CO

Cited by 35 publications

References 185 publications

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

Conversion of H₂CO to CH₃OH by Reactions of Cold Atomic Hydrogen on Ice Surfaces below 20 K

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

Contact Info

Product

Resources

About

Benchmark ab initio calculations of formaldehyde, H2CO

Cited by 35 publications

References 185 publications

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

Conversion of H2CO to CH3OH by Reactions of Cold Atomic Hydrogen on Ice Surfaces below 20 K

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

Contact Info

Product

Resources

About

Conversion of H₂CO to CH₃OH by Reactions of Cold Atomic Hydrogen on Ice Surfaces below 20 K