Aggregation of coronene: the effect of carboxyl and amine functional groups

Abstract

Global optimization reveals that aggregation is enhanced for coronene substituted with carboxylic and amine groups, which is due to the influence of weak hydrogen bonds and stronger electrostatic contributions.

The role of precursor states in the stereo-dynamics of elementary processes

“…For systems affected by electrostatic effects, arising from permanent charge and permanent electric multipole interactions, related attractive-repulsive components are usually evaluated by the anisotropic charge distributions associated with the two interacting partners. [4][5][6]14,16,17,[50][51][52][53][54][55][56][57] Finally, the experimental investigation of several families of systems discussed in Section 3, affected by CT under various conditions, suggested the representation of the stabilization…”

“…5, 16, 122 and references therein).For systems affected by electrostatic effects, arising from permanent charge and permanent electric multipole interactions, related attractive-repulsive components are usually evaluated by the anisotropic charge distributions associated with the two interacting partners. 4–6,14,16,17,50–57 Finally, the experimental investigation of several families of systems discussed in Section 3, affected by CT under various conditions, suggested the representation of the stabilization contribution by charge transfer V CT by simple formulas. In all cases V CT , being dependent on the overlap integral between orbital exchanging the electron, can be represented as an exponential decreasing function of the separation distance R , V CT ( R ) = A CT ·e − γ · R where both the pre-exponential factor and the exponent depend on the ionization potential of the electron donor and the electron affinity of the electron acceptor.…”

“…For systems affected by electrostatic effects, arising from permanent charge and permanent electric multipole interactions, related attractive-repulsive components are usually evaluated by the anisotropic charge distributions associated with the two interacting partners. 4–6,14,16,17,50–57…”

“…An investigation of the structure and energy of systems at increasing complexity has been performed within a Madrid, Coimbra, Lisbon, Barcelona and Perugia collaboration. [50][51][52][53][54] Such research provided a semi-empirical formulation of the multidimensional two-body PES, tested and improved by the comparison with results of ab initio calculations. For the smaller clusters, tests of the predicted interaction and geometry optimizations have been Fig.…”