Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties

Abstract

We investigate the influence of sumanene modifications on its adsorption properties towards the hydrogen molecule. The benzylic positions of sumanene were substituted with boron and nitrogen atoms, which changed its hydrogen storage properties. H2 binding energies were calculated using the LMP2, DFT and DFT-D3 approaches with several exchange-correlation functionals and the results indicate a physisorption mechanism. Physisorption was confirmed by fragment analysis and special attention was paid to non-covalent interactions. All non-covalent interactions, based on reduced density gradient surfaces, were identified and calculated for better understanding of the adsorption mechanism. Moreover, the significance of charge separation by inducing boron and nitrogen atoms is emphasized and special attention is paid to the z-component of the dipole moment of sumanene derivatives.

Trimetallic clusters in the sumanene bowl for dinitrogen activation

“…69,71 Due to these unique properties, the adsorption of ions and molecules on C 21 H 12 has been widely studied. 69,71,[73][74][75][76][77][78][79][80][81] For example, Petrushenko et al found that Li + is more easily adsorbed on the concave surface of C 21 H 12 with an adsorption energy of À40.48 kcal mol À1 than on the convex surface. 71 Reisi-Vanani et al studied the adsorption of CO on Li + modified sumanene.…”

Interactions of Schiff base compounds and their coordination complexes with the drug cisplatin

“…On the other side the LMP2 level of theory is not available in many molecular modeling packages so we decided to calculate binding energies at the DFT/B3LYP-D3 level of theory as well, which is a level of theory that is readily available in all molecular modeling packages capable of dealing with DFT calculations and which is recommended in cases when noncovalent interactions take place. [53][54][55] Although the LMP2 and DFT levels of theory provide expectedly different values of binding energies, the trends are completely in agreement. According to the binding energies, the strongest interaction occurs in the case of the system consisting of the 4-L complex and cisp, with the corresponding binding energy of À64 kcal mol À1 at the LMP2 level of theory (À61 kcal mol À1 at DFT level of theory).…”

Crystal structure and cytotoxic activity of Cu(ii) complexes with bis-benzoxazolylhydrazone of 2,6-diacetylpyridine

“…For determining the most active reaction sites of the molecules of bis-benzoxazolylhydrazone 1 and its copper coordination compounds 2-5 the calculation of MEP (molecular electrostatic potential) and ALIE (average local ionization energy) surfaces was performed. MEP surface allows one to visualize the molecular sites, which are most suitable for the electrophilic and nucleophilic interactions, [81][82][83] because it is determined by the distribution of the surface electric charge of the molecule. Application of this analyses help to rationalize the interaction of the molecule with other substrates.…”