The crystal structure of formaldehyde

Weng, Shiyin; Torrie, B. H.; Powell, B. M.

doi:10.1080/00268978900101941

Cited by 19 publications

(16 citation statements)

References 13 publications

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“…These forces primarily control the lattice frequencies but also cause shifts and splittings of the internal molecular frequencies. Atom-atom distances are first deduced from their positions in the unit cells [8]. These are then arranged by type ( G O , H-C, 0-0, etc.)…”

Section: Description Of the Modelmentioning

confidence: 99%

“…In recent studies from this laboratory, the crystal structure has been determined by neutron powder diffraction techniques [8], comprehensive Raman and infrared spectra of the solid at low temperatures in both the lattice and internal mode regions have been obtained [9], and analytical expressions for the six internal normal modes have been derived and values of the principal force constants for the isolated molecule calculated [lo].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Lattice Dynamics of Formaldehyde

Weng

Anderson

1991

Physica Status Solidi (b)

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A simple force constant model is described and applied to the vibrations of solid formaldehyde, H,CO and D,CO. Twenty adjustable parameters are used to obtain the best fit to the lattice mode frequencies and crystal field splittings observed by Raman and infrared spectroscopy. The use of symmetry coordinates to reduce the dimensions of the 96 by 96 original matrix is outlined. The dominant intermolecular interaction is confirmed to be that between carbonyl groups. The dependence of the force constants on interatomic separation is expressed in a simple exponential form.Es wird ein einfaches Kraftkonstantenmodell beschrieben und auf die Schwingungen von festem Formaldehyd, H ,CO und D,CO, angewendet. Zwanzig anpaI3bare Parameter werden benutzt, um die beste Anpassung zu den Gittermodenfrequenzen und Kristallfeldaufspaltungen, die mittels Raman-und IR-Spektroskopie beobachtet werden, zu erhalten. Die Benutzung von Symmetriekoordinaten zur Dimensionsreduzierung der 96 ma1 96-Originalmatrix wird dargestellt. Es wird bestiitigt, dal3 die dominierende intermolekulare Wechselwirkung die zwischen Carbonyl-Gruppen ist. Die Abhangigkeit dcr Kraftkonstanten vom interatomaren Abstand wird in einereinfachen Exponentialform ausgedriickt.

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Section: Description Of the Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Lattice Dynamics of Formaldehyde

Weng

Anderson

1991

Physica Status Solidi (b)

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“…• , 26 much less than in formaldehyde (118 • ), 27 resulting in some angular strain. In the acenapthenequinones, two neighboring carbonyl functions are conjugated with the aromatic system.…”

Section: Discussionmentioning

confidence: 99%

Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft x-ray absorption

Schmidt¹,

Clark²,

Urquhart

et al. 2011

The Journal of Chemical Physics

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We present high resolution oxygen K near-edge x-ray absorption spectra of the acenaphthenequinone (ANQ) derivative 3,8-dibromo-5,6-dichloro-ANQ (Br 2 Cl 2 -ANQ). The spectral features exhibit an almost identical vibronic fine structure compared to that shown by ANQ. The unequal distances of the vibronic levels as derived from the least-squares fit analysis of the vibronic progressions allows us to determine the anharmonicity of the excited state potentials involved. We conclude that a single vibrational progression couples to the resonant excitation of O 1s core electrons preferentially. Comparison of the two ANQ derivatives gives a clear indication that the vibronic mode corresponds to a C=O stretching mode, rather than coupling to a C-H mode as suggested previously. These conclusions are supported by density functional theory calculations.

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“…Our result show this unstability is 2.6 kcal/mol at the CCSD/6-311++g (3df, 3pd) level of theory. The mentioned researchers also calculated the trimer structures of formaldehyde, which were termed by EQ0 [3-0]-EQ9 [3][4][5][6][7][8][9] (see Figure 2 and Table 4 in reference [1]). The obtained energies at the B3LYP-D3/aug-cc-pVTZ level show that the EQ1 and EQ8 [3][4][5][6][7][8] were 0.19 and 11.16 kJ/mol more unstable than the EQ0 [3-0] structure [1].…”

Section: Comparison Of the Obtained Dimer And Trimer Complexes With Lmentioning

confidence: 99%

“…Understanding and controlling intermolecular interactions play a crucial role in molecular recognition [1,2], crystal engineering [3][4][5][6] and biological systems [7,8]. Describing the interactions in molecular systems usually involves interpreting their geometry [9,10] and overall energy [11].…”

Section: Introductionmentioning

confidence: 99%

A computational study on multiple formaldehyde complexes and their possible chemical reactions as well as the catalytic effect in the gas phase

2020

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A theoretical investigation on the dimerization and trimerization of formaldehyde molecules has focused on the singlet potential energy surface. Based on the possible reaction pathways, twelve transition states, three intermediates, and eight final products are obtained. All of the stationary points structures are calculated at the DFT/B3LYP method with the 6-311++G (3df, 3pd) basis set. In the present study, the CCSD/6-311++G (3df, 3pd) level of calculations was used to determine the precise energies of all species in the single point format on the B3LYP method optimized structures. The thermodynamic parameters were obtained using the DFT method. Our results show that among the obtained adducts six adducts have negative values in the Gibbs free energy. Also, the catalytic effect of formaldehyde was explored in the formation of 2-hydroxyacetaldehyde.

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The crystal structure of formaldehyde

Cited by 19 publications

References 13 publications

Lattice Dynamics of Formaldehyde

Lattice Dynamics of Formaldehyde

Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft x-ray absorption

A computational study on multiple formaldehyde complexes and their possible chemical reactions as well as the catalytic effect in the gas phase

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