Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study

Rosas-García, Víctor M.; Sáenz-Tavera, Isabel del Carmen; Rodríguez-Herrera, Verónica Janeth; Garza-Campos, Benjamín Raymundo

doi:10.1007/s00894-012-1707-6

Cited by 5 publications

(6 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the lowest-energy structure with n = 1–4, each of the water molecules is bonded to the C 2 O 4 2– core via two hydrogen bonds. These results are in agreement with the literature. , At n = 5, water–water hydrogen bonding occurs. The fifth water forms one hydrogen bond with an oxalate and another hydrogen bond with a neighboring water, which forms only one hydrogen bond with the C 2 O 4 2– .…”

Section: Results and Discussionsupporting

confidence: 93%

“…This structure contains 10 hydrogen bonds, which is inconsistent with that predicted from the literature. 98,100 Other low-energy isomers are also found for the…”

Section: Resultsmentioning

confidence: 90%

“…These results are in agreement with the literature. 98,100 At n = 5, water−water hydrogen bonding occurs. The fifth water forms one hydrogen bond with an oxalate and another hydrogen bond with a neighboring water, which forms only one hydrogen bond with the C 2 O 4 2− .…”

Section: Resultsmentioning

confidence: 99%

“…The lowest-energy structure (5I in Figure S17 in the SI) contains nine hydrogen bonds and is inconsistent with that predicted from the literature. 98,100 For n = 6, the sixth H 2 O interacts with the C 2 O 4 2− via one hydrogen bond and forms another hydrogen bond with a neighboring water. This formation is similar to that of 5I, in which a hydrogen bond within the 5I is broken to allow water− water hydrogen bonding.…”

Section: Resultsmentioning

confidence: 99%

“…Water can stabilize the oxalate dianion through a water–anion interaction. The hydrate oxalate dianion has been studied using experimental methods, and few theoretical calculations have examined the structure of C 2 O 4 2– (H 2 O) n ( n = 1–6). − Oxalic acid is the most prevalent dicarboxylic acid in the atmosphere and effectively binds with sulfuric acid, the dominant nucleating species in the atmosphere. − …”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique

et al. 2014

View full text Add to dashboard Cite

Exploration of the low-lying structures of atomic or molecular clusters remains a fundamental problem in nanocluster science. Basin hopping is typically employed in conjunction with random motion, which is a perturbation of a local minimum structure. We have combined two different sampling technologies, "random sampling" and "compressed sampling", to explore the potential energy surface of molecular clusters. We used the method to study water, nitrate/water, and oxalate/water cluster systems at the MP2/aug-cc-pVDZ level of theory. An isomer of the NO3(-)(H2O)3 cluster molecule with a 3D structure was lower in energy than the planar structure, which had previously been reported by experimental study as the lowest-energy structure. The lowest-energy structures of the NO3(-)(H2O)5 and NO3(-)(H2O)7 clusters were found to have structures similar to pure (H2O)8 and (H2O)10 clusters, which contradicts previous experimental result by Wang et al.(J. Chem. Phys. 2002, 116, 561-570). The new minimum energy structures for C2O4(2-)(H2O)5 and C2O4(2-)(H2O)6 are found by our calculations.

show abstract

Section: Results and Discussionsupporting

confidence: 93%

“…This structure contains 10 hydrogen bonds, which is inconsistent with that predicted from the literature. 98,100 Other low-energy isomers are also found for the…”

Section: Resultsmentioning

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique

et al. 2014

View full text Add to dashboard Cite

show abstract

Microsolvation and hydration enthalpies of CaS2O3(H2O) n (n = 0–19) and S2O3 2−(H2O) n (n = 0–16): an ab initio study

et al. 2015

View full text Add to dashboard Cite

We studied microhydrated calcium thiosulfate and its ions at the restricted Hartree-Fock RHF/6-31G* level of theory. A semiempirical molecular dynamics search of progressively more hydrated species provided lowest-energy configurations that were then fully optimized and characterized as energy minima at the RHF/6-31G* level of theory. The first solvation shell of calcium thiosulfate contains 18 water molecules, while the first solvation shell of thiosulfate ion consists of 15 water molecules. QTAIM calculations show hydrogen bonding to sulfur. At 298.15 K, we estimate the total standard enthalpies of hydration for thiosulfate ion and calcium thiosulfate at infinite dilution as -301 kcal mol(-1) and -335 kcal mol(-1), respectively. The dissociation of hydrated calcium thiosulfate at infinite dilution is predicted to be an endothermic process with an enthalpy of 262 kcal mol(-1). Based on some experimental data, the predominant form of calcium thiosulfate in solution is predicted to be the contact ion pair.

show abstract

Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study

2016

View full text Add to dashboard Cite

Hydrogenoxalate (charge -1) and oxalate (charge -2) anions and their solvated forms were studied by various computational techniques. Ab initio quantum chemical calculations in gas phase, in implicit solvent and microsolvated (up to 32 water molecules) environment were performed in order to explore a potential energy surface of both anions. The solvation envelope of water molecules around them and the role of water on the conformation of the anions was revealed by means of Born-Oppenheimer molecular dynamics simulations and optimization procedures. The structure of the anions was found to be dependent on the number of water molecules in the solvation shell. A subtle interplay between intramolecular and intermolecular hydrogen bonding dictates the final conformation and thus an explicit solvent model is necessary for a proper description of this phenomena. Graphical Abstract Solvated hydrogenoxalate and oxalate anions.

show abstract

Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study

Cited by 5 publications

References 51 publications

Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique

Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique

Microsolvation and hydration enthalpies of CaS2O3(H2O) n (n = 0–19) and S2O3 2−(H2O) n (n = 0–16): an ab initio study

Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study

Contact Info

Product

Resources

About