Institute Qumica Medica

Madrid, Spain

Institute Qumica Medica

Madrid, Spain
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Alkorta I.,Institute Qumica Medica | Elguero J.,Institute Qumica Medica
Structural Chemistry | Year: 2011

The paths connecting the stationary points of tesseract (four-dimensional hypercube) have beenexplored. The minimum energy conformations and the different transition states of N,N0-dinaphthyl imidazol-2- ylidenes and imidazolin-2-ylidenes have been calculated. The available experimental results were conveniently reproduced. The dimerization of carbenes to enetetramines has also been calculated. ©Springer Science+Business Media, LLC 2011.


Sanchez-Sanz G.,Institute Qumica Medica | Alkorta I.,Institute Qumica Medica | Elguero J.,Institute Qumica Medica
Molecular Physics | Year: 2011

A theoretical study of the HXYH (X, Y=O, S and Se) monomers and dimers has been carried out by means of MP2 computational methods. For the monomers, isomerization (H 2X=Y//HXYH) and rotational transition state barriers have been calculated. Additionally, the molecular electrostatic potential of the isolated monomers has also been analysed. Due to the chiral nature of these compounds, homo and heterochiral dimers have been explored. The number of minima found for the dimers range between 13 and 22. The electron density of the complexes has been characterized with the Atoms in Molecules (AIM) methodology finding a large variety of interactions. The DFT-SAPT method has been used to analyse the components of the interaction energies. Concerning chalcogen-chalcogen interactions, although the most stable minima are formed through hydrogen bonds (especially if OH groups are present in the molecules) as the size of the atoms involved in the interaction increase, the chalcogen-chalcogen contacts become more important. Copyright © 2011 Taylor and Francis Group, LLC.

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