The potential of pnicogen bonding for catalysis - a computational study.

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

Strength of the pnicogen bond in complexes involving group Va elements N, P, and As.

A set of 36 pnicogen homo- and heterodimers, R3E···ER3 and R3E···E′R′3, involving differently substituted group Va elements E = N, P, and As has been investigated at the ωB97X-D/aug-cc-pVTZ level of theory to determine the strength of the pnicogen bond with the help of the local E···E′ stretching force constants k(a). The latter are directly related to the amount of charge transferred from an E...

Mutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: A computational Study

In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3 , OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denotes PH2F, HSF, and ClF molecules) is introduced as a model. The results show that inte...

Computational evaluation of the homogeneity of composites processed by accumulative roll bonding (ARB)

A new computational method based on MATLAB was used to study the effect of different parameters on the homogeneity of composites produced by a severe plastic deformation technique known as accumulative roll bonding. For a higher number of passes, the degree of particle agglomeration and clustering decreased, and an appreciable homogeneity was obtained in both longitudinal and transverse directi...