Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate

Martín-Zarza, P.; Gili, Pedro; Ruiz-Perez, Catalina; Rodríguez-Romero, F. V.; G, Lotter; Arrieta, Jm.; Torrent, Maricel; Mestres, Jordi; Solà, Miquel; Duran, Miquel

doi:10.1016/s0020-1693(96)05512-0

Cited by 10 publications

(8 citation statements)

References 38 publications

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“…The results of these calculations are summarized in Table 2, along with the experimental values and the values obtained by others using the LanL2DZ basis set. 24 The values of ν 2 and ν 4 (bending modes) calculated using the 3-21G* basis set agree very well with the experimental values. However, the calculated values of ν 1 and ν 3 (stretching modes) are larger than the experimental values.…”

Section: Resultssupporting

confidence: 71%

“…The B3LYP model accounts explicitly for nonuniformity in electron distributions and also incorporates the Hartree−Fock exchange term. The results of these calculations are summarized in Table , along with the experimental values and the values obtained by others using the LanL2DZ basis set . The values of ν 2 and ν 4 (bending modes) calculated using the 3-21G* basis set agree very well with the experimental values.…”

Section: Resultssupporting

confidence: 68%

“…The vibrational modes of the bichromate anion were calculated using the B3LYP/3-21G* method. Results are summarized in Table S-3, Supporting Information, along with results reported using the RHF/3-21G* method . The Cr−OH stretching modes should occur between 700 and 800 cm -1 .…”

Section: Resultsmentioning

confidence: 94%

“…However, the calculated values of ν 1 and ν 3 (stretching modes) are larger than the experimental values. It has been reported that basis sets such as the 3-21G* overestimate frequencies and that a scaling factor of 0.8−0.9 usually needs to be applied . The calculations done using the 3-21G* basis set indicate that ν 2 , ν 3 , and ν 4 are degenerate modes.…”

Section: Resultsmentioning

confidence: 99%

“…The 3-21G* basis set has been shown to yield reasonably good geometrical results for these and other Cr(VI) species. 20,23,24 Figure 2 shows the structure of chromate as calculated using the B3LYP/3-21G* model. Bond angles and bond lengths are summarized in Table S-1, Supporting Information.…”

Section: Resultsmentioning

confidence: 99%

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Surface-Enhanced Raman Spectroscopy (SERS) and Molecular Modeling of the Chromate Interaction with 4-(2-Mercaptoethyl)Pyridinium

Mosier‐Boss

Lieberman

2003

Langmuir

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The interaction of 4-(2-mercaptoethyl)pyridinium (HMEP+) hydrochloride with chromate was investigated using surface-enhanced Raman spectroscopy (SERS) and molecular modeling. It was shown that HMEP+ on the gold surface attracted chromate to the SERS surface and that the adsorption of chromate onto the substrate is described by a Frumkin isotherm. The ion-pair constant for the chromate−HMEP+ interaction is more than 3 orders of magnitude larger than that measured for the HMEP+ interaction with perchlorate ion. The high selectivity of HMEP+ for chromate is attributed to hydrogen bonding between chromate and the HMEP+ moieties on the SERS surface.

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Section: Resultssupporting

confidence: 71%

Section: Resultssupporting

confidence: 68%

Section: Resultsmentioning

confidence: 94%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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