Formate anion: The physical force field

Kidd, K.G.; Mantsch, Henry H.

doi:10.1016/0022-2852(81)90210-1

Cited by 42 publications

(20 citation statements)

References 26 publications

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“…and CO-str./OCO-bend interaction force constants (see the values of ks and fs9 in Table 9). Similarly large values for such types of interaction force constants have been reported for the formate [30], acetate [2], pyruvate [3], and propionate [5] ions.…”

Section: B) Empirical Valence Force Fieldsupporting

confidence: 69%

An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, ¹³C-, ¹⁵N-, and ¹⁸O-Labeled Species

Kakihana

Akiyama

Nagumo

et al. 1988

Zeitschrift Für Naturforschung A

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The infrared spectra (4000-100 cm " 1) of the a-form crystal of glycine (NH 3 -CH, -COO ") and of thirteen isotopic modifications comprising D, 13C, 1SN, and O were measured at 80 and 290 K. Excellent resolution was reached at the low temperature. In the low temperature spectra the fine structure of the nearly degenerate NH3 and ND3 antisymmetric deformational modes and the C02-torsional bands in the vicinity of 200 cm-1 for each of the isotopic molecules, which in the low-frequency region are strongly overlapped by a number of lattice modes, clearly showed up. Based upon the frequency data of the 14 isotopic analogs and the precisely known structure of the molecule, a normal coordinate analysis was carried out. 307 observed frequencies were utilized to derive a new empirical valence force field reduced to a set of 50 force constants by a number of restrictive assumptions. The resulting force field reproduced the 307 frequencies with a root-meansquare deviation of 3.32 cm-1. This force field emphasizes the importance of interaction force constants of the in-plane C 02-rocking and C 02-deformational coordinates with the CH2-twisting coordinate, which can come form a significant deviation of this molecule from an ideal Cs-symmetry. The composition of normal vibrations from generally accepted local-symmetry coordinates is given in terms of the potential energy distribution (PED). The PED results indicate that almost all the normal modes below 1600 cm' 1 are extensively intermixed group modes, thus precluding a simple normal vibrational decription. Interestingly the PED description for several vibrations associated with the NHj -CH2 -C fragment exhibits strong mixing between quasi-,4' symmetric and -A" antisymmetric coordinates with respect to a pseudo molecular symmetry (CCN) plane in this molecule.

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Section: B) Empirical Valence Force Fieldsupporting

confidence: 69%

An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, ¹³C-, ¹⁵N-, and ¹⁸O-Labeled Species

Kakihana

Akiyama

Nagumo

et al. 1988

Zeitschrift Für Naturforschung A

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“…Earlier IR and Raman work was carried out on polycrystalline HCOONa and DCOONa by Kidd and Mantsch. 2 In such an enviroment, however, significant perturbations of the spectroscopic properties of the free anion have to be expected. This also holds for structural parameters as determined by X-ray and neutron diffraction.…”

mentioning

confidence: 99%

A theoretical investigation of the vibrational states of HCO2? and its isotopomers

Krekeler

Mladenović

Botschwina

2005

Phys. Chem. Chem. Phys.

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Making use of the coupled cluster variant CCSD(T) and the aug-cc-pVQZ basis set a six-dimensional (6D) potential energy surface has been calculated for HCO2-, a fundamental organic anion. Therefrom, a variety of vibrational term energies and wavefunctions has been obtained by means of the discrete variable representation in an approach termed DVR(6). Calculated wavenumbers of the fundamentals of HCO2- and DCO2- agree with recent experimental values from neon matrix isolation IR spectroscopy within 15 cm(-1). The out-of-plane bending vibrations v4 are predicted at 1030 and 894 cm(-1). Moderately strong Fermi resonance interaction is calculated between vibrational states v1 and 2v4 of DCO2-. Excellent agreement with experiment (differences less than 0.7 cm(-1) is observed for the 13C and 18O isotopic shifts. Accurate ground-state rotational constants are predicted for eight different isotopomers of the formate ion and the dissociation process HCO2- --> H- + CO2 is investigated in some detail, with the dissociation energy D0 predicted to be 216 kJ mol(-1).

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“…It is noticeable that the concentration of the freeze-dried solution does not affect the IR profiles. The analysis of the IR spectra of both Co and Ni precursors reveals the presence of the characteristic IR vibrations due to deprotonated formate ions: [21] 4 3-) are also well seen in the IR spectra of the Co(Ni) precursors (Figures 1 and 2 at 578/530 and 594/514 cm -1 for the Co and Ni precursors, respectively, are associated with the asymmetric ν 4 bending PO 4 3-vibrations. [22] It is worth mentioning that the positions of the ν 3 and ν 4 vibrations for the PO 4 3-ions in the Ni precursors are close to those observed for Li 3 PO 4 at 1040 and 592 cm -1 .…”

Section: Resultsmentioning

confidence: 67%

Ordered Olivine‐Type Lithium–Cobalt and Lithium–Nickel Phosphates Prepared by a New Precursor Method

2010

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Keywords: Lithium / Cobalt / Nickel / Organic-inorganic hybrid composites / X-ray diffraction Single phases of olivine-type LiCoPO 4 and LiNiPO 4 were synthesized by thermal treatment of homogeneous lithiummetal-phosphate-formate precursors obtained by freeze drying of aqueous solutions of the corresponding metal formates and LiH 2 PO 4 . The structure, thermal behavior, and morphology of the precursors were studied by IR spectroscopy, DTA, and SEM. Cobalt and nickel phosphate-formate precursors have a composition LiMH x (PO 4 )(HCOO) x ·yH 2 O, where the formate and phosphate groups are mainly deprotonated. For the Co precursor the formate and phosphates ions are randomly coordinated to both Co and Li cations, whereas for the Ni precursor there is a preferential coordina-

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Formate anion: The physical force field

Cited by 42 publications

References 26 publications

An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, ¹³C-, ¹⁵N-, and ¹⁸O-Labeled Species

An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, ¹³C-, ¹⁵N-, and ¹⁸O-Labeled Species

A theoretical investigation of the vibrational states of HCO2? and its isotopomers

Ordered Olivine‐Type Lithium–Cobalt and Lithium–Nickel Phosphates Prepared by a New Precursor Method

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Formate anion: The physical force field

Cited by 42 publications

References 26 publications

An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, 13C-, 15N-, and 18O-Labeled Species

An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, 13C-, 15N-, and 18O-Labeled Species

A theoretical investigation of the vibrational states of HCO2? and its isotopomers

Ordered Olivine‐Type Lithium–Cobalt and Lithium–Nickel Phosphates Prepared by a New Precursor Method

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An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, ¹³C-, ¹⁵N-, and ¹⁸O-Labeled Species

An Empirical Potential Function of α-Glycine Derived from Infrared Spectroscopic Data of D-, ¹³C-, ¹⁵N-, and ¹⁸O-Labeled Species