Kraftkonstantenberechnung an einigen ebenen Molekülen vom Typ XZY2

Beckmann, Leo H. J. F.; Gutjahr, Liselotte; Mecke, R.

doi:10.1016/0371-1951(64)80157-0

Cited by 17 publications

(4 citation statements)

References 23 publications

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“…We should also mention the large value for this particular stretch-stretch cross-term obtained by Lii 6 for formic acid (1.3 mdyn/Å). Further, our value for the CO/OCO stretch-bend interaction (in mdyn/rad) is also very similar to those available in the literature (0.3 45 for formate, 0.4 77 for acetate, and 0.6 78 for 4-nitrobenzoate). Relevant to our compilation (see Table 8) are the parameters used to describe the carboxylate group in another widely used MMFF94 force field.…”

Section: Resultssupporting

confidence: 88%

“…Probably, one of the first estimates was due to Jones and McLaren from the analysis of IR spectra of solid anhydrous sodium acetate (1.7 mdyn/Å), where the structural parameters for the carboxylate group (C−O bond distances and O−C−O bond angle) were taken from the crystal structure of sodium formate . The values given by Spinner (1.6 mdyn/Å) and Kidd and Mantsch (1.6 mdyn/Å) for formate, by Beckmann et al (1.3 mdyn/Å) and Kakihana et al for acetate (2.0 mdyn/Å), and by Ernstbrunner et al for 4-nitrobenzoate (1.5 mdyn/Å) are significant and are very close to the value derived in the present work. We should also mention the large value for this particular stretch−stretch cross-term obtained by Lii for formic acid (1.3 mdyn/Å).…”

Section: Resultsmentioning

confidence: 99%

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A Consistent Force Field for the Carboxylate Group

Tafipolsky

Schmid

2009

J. Chem. Theory Comput.

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In the light of the important role played by the carboxylate group in bio- and coordination chemistry, its consistent and reliable parametrization for molecular simulations is crucial. The experimental vibrational spectra of three carboxylate anions (formate, acetate, and benzoate) both in the gas phase and in the condensed phase (as sodium salts) are interpreted on the basis of high-quality ab initio calculations. The interaction with the counterion (metal cation) is shown to be of major importance in the interpretation of the spectral features of the carboxylate group both in the solid state and in aqueous solution. Previous attempts to parametrize the carboxylate group within the molecular mechanics approach is critically reviewed, and a new set of the consistent valence force field parameters based on first principles calculations is proposed, which is able to reproduce accurately both the structure and the dynamics of the carboxylate moiety both free and coordinated with metal cations.

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Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

A Consistent Force Field for the Carboxylate Group

Tafipolsky

Schmid

2009

J. Chem. Theory Comput.

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“…Numerous researchers have observed the infrared [15][16][17][18][19][20][21][22][23][24][25] and Raman [26][27][28][29][30][31][32][33][34] spectra of propanone. Its fundamental vibrational wavenumbers were derived by many investigators [35][36][37] by normal-coordinate calculations. Recently, Shimanouchi [38] reviewed the spectral data in the literature and reported a complete set of vibrational assignments for the CH 3 COCH 3 molecule.…”

Section: Propanonementioning

confidence: 99%

Ideal gas thermodynamic properties of propanone and 2-butanone

Chao

Zwolinski

1976

Journal of Physical and Chemical Reference Data

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Ihe ideal gas thermodynamic properties (C;, So, HO-H~, (HO-H~)/T,-(C'-H~)/T, aHF, aCr, and log Kj) for propanone and 2-butanone in the temperature range from 0 to 1500 K and at 1 atm were calculated by statistical mechanical procedures, using rigid-rotor and harmonic-oscillator approximations. The internal rotation contributions to thermodynamic properties were evaluated by use of, a partition function formed by summation of internal rotation energy levels. The calculated heat capacities and entropies are in agreement with the available experimental values.

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“…(29, 62,196). Beckman and coworkers applied their analog computer to several simple systems (18), and ball and spring models were used in one study to investigate the forms of normal modes (52). The characters of certain normal modes which are accepted as group vibrations were investigated in detail for the substituted benzenes ( 238) and for vinylidene compounds (203).…”

Section: Far Infraredmentioning

confidence: 99%

Infrared Spectrometry

Evans¹

1966

Anal. Chem.

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Selective, rather than comprehensive, reference to the literature which appeared during the two-year period from December 1963 to December 1965 will be used to summarize the significant developments in this field. The emphasis is on matters of chemical interest and several areas of much activity will not be mentioned unless particular applications of these-e.g., lasers--or structural conclusions reached on the basis of these studiese.g., high resolution vibration-rotation

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Kraftkonstantenberechnung an einigen ebenen Molekülen vom Typ XZY2

Cited by 17 publications

References 23 publications

A Consistent Force Field for the Carboxylate Group

A Consistent Force Field for the Carboxylate Group

Ideal gas thermodynamic properties of propanone and 2-butanone

Infrared Spectrometry

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