Charge-displacement analysis via Natural Orbitals for Chemical Valence: application to Dye-electrolyte Interactions in Organic Dye-Sensitized Solar Cells

Leonardo Belpassi^a, Sergio Rampino^a, Mariachiara Pastore^a, Giovanni Bistoni^a^,^b, Francesco Tarantelli^b

^aIstituto CNR di Scienze e Tecnologie Molecolari, Via Elce di Sotto, 8, Perugia PG, 06123, Italy

^bUniversity of Perugia, Via dell' Elce di Sotto, 8, Perugia, Italy

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics 2015 (HOPV15)

Roma, Italy, 2015 May 11th - 13th

Organizer: Filippo De Angelis

Poster, Giovanni Bistoni, 410
Publication date: 5th February 2015

We recently devised a simple scheme for analyzing on quantitative grounds the charge flows accompanying the chemical bond formation between two fragments, by combining the natural orbitals for chemical valence (NOCV) theory with the so called Charge Displacement (CD) function [1], defined as a progressive partial integration along a suitable z axis of the difference between the electron density of the adduct and that of its non-interacting fragments placed in the same position that they occupy in the adduct [2]. This approach has been originally introduced for studying the Dewar-Chatt-Duncanson donation and back-donation components in coordination complexes [3] but it may be in principle applied to the study of any particular chemical bond. In this paper we show an application of this approach in the study of the chemical bond between the electrolyte (E) present in solution and various electron-donating sites in organic sensitizers considering different dyes. The systems studied here have been the subject of previous detailed theoretical investigations [4 ].
Optimized molecular structures of the NKX2697−I2 adducts. Iodine atoms are in purple, carbon in green, sulfur in yellow, nitrogen in blue, oxygen in red, and hydrogen in white.
[1] Bistoni G.; Rampino, S.; Tarantelli F.; Belpassi L. Charge-displacement analysis via Natural Orbitals for Chemical Valence: charge transfer effects in coordination chemistry. The Journal of Chemical Physics, in press. [2] Belpassi, L., Infante, I., Tarantelli, F., Visscher, L. The Chemical Bond between Au (I) and the Noble Gases. Comparative Study of NgAuF and NgAu+ (Ng= Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods. Journal of the American Chemical Society 2008, 130(3), 1048-1060. [3] Bistoni, G., Belpassi, L., Tarantelli, F. Disentanglement of Donation and Back‐Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes. Angewandte Chemie International Edition 2013, 125(44), 11813-11816. [4] Pastore, M., Mosconi, E., De Angelis, F. Computational investigation of dye-iodine interactions in organic dye-sensitized solar cells. The Journal of Physical Chemistry C 2012, 116(9), 5965-5973.

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