Potential energy studies on silane dimers

Mahlanen, Riina; Pakkanen, Tapani A.

doi:10.1016/j.chemphys.2011.03.011

Cited by 2 publications

(1 citation statement)

References 27 publications

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“…Furthermore, H···H stabilizing interactions also seem to play an important role in hydrides of main‐group metals with potential use as hydrogen storage materials . However, excepting a few theoretical studies about dispersion on silane dimers, to our knowledge there is a lack of references in the literature devoted to H···H intermolecular interactions in compounds containing elements of group 14 beyond carbon.…”

Section: Introductionmentioning

confidence: 99%

Intermolecular interactions in group 14 hydrides: Beyond CH···HC contacts

2017

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In line with previous work in which we established the factors that enhance attractive CH···HC dihydrogen interactions in alkanes, an extended theoretical analysis of noncovalent intermolecular interactions in group 14 hydrides is presented here. Remarkably, these weak interactions may play a major role in determining the crystal structures adopted by several families of molecules. A combined structural and computational analysis at the MP2 level allowed us to identify and characterize different interactions of the type EH···HE and E···HE (E = Si, Ge, Sn, and Pb), and to find also the most suitable scenario for the establishment of each particular type. The nature of the interactions has been analyzed in terms of natural charges of the atoms involved and a topological analysis of the electron density of several dimers confirms the existence of H···H and H···E attractive contacts. We have observed that the interaction strength increases when descending down the periodic group and that silicon has a marked tendency to establish Si···HSi interactions. A size‐dependent backbone effect that reinforces H···H dihydrogen interactions in polyhedral systems has also been found.

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Section: Introductionmentioning

confidence: 99%

Intermolecular interactions in group 14 hydrides: Beyond CH···HC contacts

2017

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Theoretical description of 2D-cluster formation of nonionic surfactants at the air/water interface

2015

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Recent progress in modeling of the surfactant behavior from atomistic to continuous at the air/water interface across different space-time scales is reviewed. Advantages and disadvantages of modern quantum mechanical, molecular dynamical, and mesoscale methods are discussed for description of interactions between amphiphilic molecules leading to formation of 2D films. The use of nonempirical and semiempirical methods for assessment of the thermodynamic and structural parameters of large van der Waals complexes is of particular interest. An approach for calculation of the thermodynamic and structural parameters of clusterization for nonionic surfactants at the air/water interface is proposed on the basis of the quantum chemical semiempirical PM3 method. This approach implicitly takes into account the influence of the interface on the surfactant molecules via stretching and orienting effect. The calculations are carried out in the supermolecule approximation for a limited number of small amphiphilic aggregates with different alkyl chain. The correlation analysis of the calculated data array provides the increments contributing by the intermolecular CH···HC interactions and interactions between hydrophilic parts into the thermodynamic parameters of formation and clusterization. Obtained increments are further used for constructing the dependencies of the thermodynamic clusterization parameters per one monomer on the alkyl chain length for large clusters up to 2D films. In the framework of the proposed theoretical approach, the next parameters are calculated as follows: enthalpy, entropy, and Gibbs' energy of clusterization for 11 homologous series of nonionic surfactants, threshold chain length enabling the process of monolayer formation at standard conditions, the Btemperature effect^of clusterization, and the structural parameters of the monolayer unit cell (particularly the tilt angle) depending on the size of the hydrophilic headgroup of the amphiphilic compound.

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Potential energy studies on silane dimers

Cited by 2 publications

References 27 publications

Intermolecular interactions in group 14 hydrides: Beyond CH···HC contacts

Intermolecular interactions in group 14 hydrides: Beyond CH···HC contacts

Theoretical description of 2D-cluster formation of nonionic surfactants at the air/water interface

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