In this work we investigate the influence of a polarizable environment on the interaction energies and the interaction-induced (excess) static electric dipole properties for the selected model hydrogen-bonded complexes. The excess properties were estimated for water and hydrogen fluoride dimers using the supermolecular approach and assuming the polarizable continuum model (PCM) as a representation of the polarizable environment. We analyze in this context the performance of the counterpoise correction and the consequences of various possible monomer cavity choices. The polarizable environment reduces the absolute magnitudes of interaction energies and interaction-induced dipole moments, whereas an increase is observed for the absolute magnitudes of induced polarizabilities and first hyperpolarizabilities. Our results indicate that the use of either monomeric (MC) or dimeric (DC) cavities in calculations of monomer properties does not change qualitatively the resultant excess properties. We conclude that the DC scheme is more consistent with the definition of the interaction energy and consequently also the interaction-induced property, whereas the MC scheme corresponds to the definition of stabilization energy. Our results indicate also a good performance of the counterpoise correction scheme for the self-consistent methods in the case of all studied properties.

An assessment of several widely used exchange--correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer excitations. For further validation, two distinct approaches to compute the property in question are compared for a phthalocyanine dimer.

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(2016). Systematic elongation of thienyl linkers and their effect on optical and electrochemical properties in carbazole-BODIPY donor-acceptor systems. RSC Advances: an international journal to further the chemical sciences, 6 (43), 36500-36509.Systematic elongation of thienyl linkers and their effect on optical and electrochemical properties in carbazole-BODIPY donor-acceptor systems Abstract Synthesis, spectral and electrochemical properties of a series of new panchromatic BODIPY donor-acceptordonor derivatives, comprising carbazole conjugated with systematically elongated framework by thiophenebased linkers were investigated. It has been found that elongation of the π-system with one thiophene unit shifts the spectra toward near infrared, while incorporation of next thiophene derivatives has only limited influence on the lowest energy transition, causing no further shift of absorption maxima. Elongation of π-conjugation of the donor arm tunes the electron properties, influencing the ionization potential (IP) and electron affinity (EA) values of the molecules. The experimental results are supported by quantum chemical computations revealing that electron density of SOMO orbital is low at the 3-positions of terminal carbazole units in BODIPY push-pull oligomers while elongating their backbone, thus preventing them to undergo electrochemical polymerization giving reversibly p-and n-dopable products. Presented study tests the influence and limitations of incorporation of electron-rich substituents for designing panchromatic BODIPY systems. elongating their backbone, thus preventing them to undergo electrochemical polymerization giving reversibly p-and n-dopable products. Presented study tests the influence and limitations of incorporation of electron -rich substituents for designing panchromatic BODIPY systems.