Molecular dynamics simulation of the squarate anion in acetonitrile solution

Cavalcante, Ary de Oliveira; Urahata, Sergio Minoru; Ribeiro, Mauro C. C.

doi:10.1039/b402413c

Cited by 4 publications

(2 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Further, MD simulations of C 4 O 4 2 in acetonitrile solution revealed that the cage made by neighbouring solvent molecules is much less defined than in aqueous solution. 15 Thus, rattling and librational motions of oxocarbon species in acetonitrile solution are not too pronounced as in aqueous solution. These investigations resulted in a consistent picture provided by experimental and simulation data.…”

Section: Introductionmentioning

confidence: 99%

Vibrational dephasing of the croconate dianion in different environments

Cavalcante

Ribeiro

2005

J. Raman Spectrosc.

Self Cite

View full text Add to dashboard Cite

Raman band-shape analysis of croconate dianion, C 5 O 5 2− , was performed in order to reveal the short-time dynamics of this species in different environments: aqueous solution, acetonitrile solution, and the lowtemperature molten salt tetra(n-butyl)ammonium croconate, [(n-C 4 H 9 ) 4 N] 2 C 5 O 5 ·4H 2 O, TBCR. Two totally symmetric normal modes were investigated, the C-O stretching, n 1 , and the ring breathing, n 2 . Vibrational dephasing parameters for n 1 and n 2 display very different behaviour on changing the environment in which the C 5 O 5 2− moiety is located. A quantitative explanation of the changes in parameters is not yet available, but it is argued that strong hydrogen bond with water molecules is the origin of the very different dephasing dynamics of C 5 O 5 2− in aqueous solution in comparison with acetonitrile solution and TBCR. Thus, experimental vibrational time correlation functions nicely illustrate distinct sensitivity of different intramolecular oscillators of the solute to intermolecular dynamics, that is, distinct coupling between intra-and intermolecular degrees of freedom.

show abstract

Section: Introductionmentioning

confidence: 99%

Vibrational dephasing of the croconate dianion in different environments

Cavalcante

Ribeiro

2005

J. Raman Spectrosc.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Ribeiro and co-workers, 18 investigating the molecular dynamics of squarate anion in acetonitrile solution, have shown that there is a blue-shift of the Raman wavenumbers of the CO stretching and ring-breathing modes, when compared with the aqueous solution results. 19 Recent work has shown 20 by means of vibrational dephasing analysis that croconate ion when submitted to different chemical environments such as water and acetonitrile solutions as well as the pure croconate tetrabutylammonium ionic liquid demonstrate carbonyl stretching and ring modes are also shifted in a way similar to that observed here.…”

Section: Resultsmentioning

confidence: 99%

New Insight on the Investigation of the Role of Water in the Solid-State Structures of Potassium Croconate, K₂C₅O₅·2H₂O, and Its Anhydrate

Silva

Garcia²,

Diniz³

et al. 2007

J. Phys. Chem. A

View full text Add to dashboard Cite

This work presents a comparative study of dihydrated and anhydrous forms of potassium croconate crystals by vibrational spectroscopy, X-ray powder diffraction, and thermogravimetry. These compounds have different colors (dihydrated is orange, and dehydrated is yellow) due to the presence of coordinated water molecules. X-ray diffraction patterns show that the unit cell of the yellow compound is smaller than that of the orange analogue, suggesting that the croconate ion layers are more closely bonded in this salt. The loss of water is reversible due to the potassium cation size which is intermediate between small (Li+ and Na+) and large (Rb+ and Cs+) alkaline metal ions. However, the hydrated compound (orange) is more stable, and with a small quantity of water the yellow compound is quickly converted to the orange compound. A diagnostic feature of the Raman spectrum for the orange (hydrated) and yellow (anhydrous) analogues is the singlet at 1240 cm(-1) in the former, assigned to a nu(CC) + delta(CCC) + nu(CO) + beta(CO) mode of E'2 symmetry, which splits in the yellow form to a doublet at 1256 and 1232 cm(-1).

show abstract

Vibrational spectroscopy and aromaticity investigation of squarate salts: A theoretical and experimental approach

Georgopoulos

Diniz

Yoshida

et al. 2006

Journal of Molecular Structure

View full text Add to dashboard Cite

Molecular dynamics simulation of the squarate anion in acetonitrile solution

Cited by 4 publications

References 14 publications

Vibrational dephasing of the croconate dianion in different environments

Vibrational dephasing of the croconate dianion in different environments

New Insight on the Investigation of the Role of Water in the Solid-State Structures of Potassium Croconate, K₂C₅O₅·2H₂O, and Its Anhydrate

Vibrational spectroscopy and aromaticity investigation of squarate salts: A theoretical and experimental approach

Contact Info

Product

Resources

About

Molecular dynamics simulation of the squarate anion in acetonitrile solution

Cited by 4 publications

References 14 publications

Vibrational dephasing of the croconate dianion in different environments

Vibrational dephasing of the croconate dianion in different environments

New Insight on the Investigation of the Role of Water in the Solid-State Structures of Potassium Croconate, K2C5O5·2H2O, and Its Anhydrate

Vibrational spectroscopy and aromaticity investigation of squarate salts: A theoretical and experimental approach

Contact Info

Product

Resources

About

New Insight on the Investigation of the Role of Water in the Solid-State Structures of Potassium Croconate, K₂C₅O₅·2H₂O, and Its Anhydrate