A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 –( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 solvation

Albertı́, M.; Amat, Anna; Aguilar, Antonio; Huarte-Larrañaga, Fermı́n; Lucas, J. M.; Pirani, Fernando

doi:10.1007/s00214-015-1662-2

Cited by 5 publications

(3 citation statements)

References 74 publications

(103 reference statements)

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“…The motivation to choose the 5 K-70 K temperature range is twofold. On one hand, we are interested in performing an estimation fo the binding energy, which can be done by extrapolating to 0 K the values of E cfg , which at low temperatures (when no isomerizations take place), follow a linear behavior with T [23,50]. On the other hand, as identical isomers (which only differ in the H bond donor and acceptor roles played by the two molecules) are connected by very low energy barriers, related isomerizations can be analyzed at low temperatures.…”

Section: The Ammonia Dimermentioning

confidence: 99%

From the (NH3)2–5 clusters to liquid ammonia: Molecular dynamics simulations using the NVE and NpT ensembles

Albertı́

Amat

Farrera

et al. 2015

Journal of Molecular Liquids

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Section: The Ammonia Dimermentioning

confidence: 99%

From the (NH3)2–5 clusters to liquid ammonia: Molecular dynamics simulations using the NVE and NpT ensembles

Albertı́

Amat

Farrera

et al. 2015

Journal of Molecular Liquids

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“…Sometimes the linear variation is maintained even at high temperatures, thus indicating either that isomerization does not occur or that the involved isomers have very similar energies. 37,54 The E cfg values obtained at different temperatures for (H 2 S) 2 and (H 2 S) 3 , are represented in the top and lower panels of Figure 1, respectively.…”

Section: (H 2 S) 2 and (H 2 S) 3 Systemsmentioning

confidence: 99%

“…At very low temperatures, even when several isomers exist, the system has not enough energy to isomerize, and a linear dependence of E cfg on T can be expected. Sometimes the linear variation is maintained even at high temperatures, thus indicating either that isomerization does not occur or that the involved isomers have very similar energies. , …”

Section: (H2s)2 and (H2s)3 Systemsmentioning

confidence: 99%

Molecular Dynamics Simulations of Small Clusters and Liquid Hydrogen Sulfide at Different Thermodynamic Conditions

et al. 2016

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A new force field for the intermolecular H2S-H2S interaction has been used to study the most relevant properties of the hydrogen sulfide system from gaseous to liquid phases by means of molecular dynamics (MD) simulations. In order to check the validity of the interaction formulation, ab initio CCSD(T)/aug-cc-pVTZ calculations, including the counterpoise correction on the H2S, (H2S)2, and (H2S)3 structures optimized at the MP2/aug-cc-pVDZ level, have been performed. The (H2S)2,3 systems have been characterized by performing NVE MD simulations at decreasing values of the temperature, while the liquid sulfide behavior has been investigated considering a NpT ensemble of 512 molecules at several thermodynamic states, defined by different pressure and temperature values. Additional calculations using an ensemble of 2197 molecules at two different temperatures have been performed to investigate the liquid/vapor interface of the system. The S-S, S-H, and H-H radial distribution functions and the coordination number, calculated at the same conditions used in X-ray and neutron diffraction experiments, and the evaluated thermodynamic and structural properties have been compared successfully with experimental data, thus confirming the reliability of the force field formulation and of the MD predictions.

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Anion Complexation Strongly Influences the Reactivity of Octafluorocyclooctatetraene

2021

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Six stationary points (three minima and three TS) in the thermal energy profile of octafluorocyclooctatetraene (F8‐COT) have been explored. The TSs corresponding to the inversion process of F8‐COT and its transformation in perfluoro bicyclo[2.2.2]octa‐2,5,7‐triene (F8‐BOT) and subsequent to perfluoro tetracyclo[4.2.0.02.02,8,05,7]octene (F8‐TCO) have been characterized. The results have been compared to the energy profile in the parent compound (cyclooctatetraene or COT). In addition, the effect of the formation of anion‐π complexes in the reaction profile has been explored. The results have been rationalized using the electrostatic potential of the isolated stationary points and thermodynamic cycles involving the complex formation in the minima and TS and the barriers in the isolated molecules. Moreover, the electron density has been analyzed with the AIM methodology.

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A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 –( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 solvation

Cited by 5 publications

References 74 publications

From the (NH3)2–5 clusters to liquid ammonia: Molecular dynamics simulations using the NVE and NpT ensembles

From the (NH3)2–5 clusters to liquid ammonia: Molecular dynamics simulations using the NVE and NpT ensembles

Molecular Dynamics Simulations of Small Clusters and Liquid Hydrogen Sulfide at Different Thermodynamic Conditions

Anion Complexation Strongly Influences the Reactivity of Octafluorocyclooctatetraene

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