Quantitative Structure Property Relationship Modeling of Diverse Materials Properties Tu Le, V. Chandana Epa, Frank R. Burden, and David A. Winkler* CSIRO Materials Science and Engineering, Bag 10, Clayton South MDC 3169, Australia CSIRO Materials Science and Engineering, 343 Royal Parade, Parkville 3052, Australia Monash Institute of Pharmaceutical Sciences, 381 Royal Parade, Parkville 3052, Australia

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

The preparation of 27 different derivatives of C60 and C70 fullerenes possessing various aryl (heteroaryl) and/or alkyl groups that are appended to the fullerene cage via a cyclopropane moiety and their use in bulk heterojunction polymer solar cells is reported. It is shown that even slight variations in the molecular structure of a compound can cause a significant change in its physical properties, in particular its solubility in organic solvents. Furthermore, the solubility of a fullerene derivative strongly affects the morphology of its composite with poly(3-hexylthiophene), which is commonly used as active material in bulk heterojunction organic solar cells. As a consequence, the solar cell parameters strongly depend on the structure and the properties of the fullerene-based material. The power conversion efficiencies for solar cells comprising these fullerene derivatives range from negligibly low (0.02%) to considerably high (4.1%) values. The analysis of extensive sets of experimental data reveals a general dependence of all solar cell parameters on the solubility of the fullerene derivative used as acceptor component in the photoactive layer of an organic solar cell. It is concluded that the best material combinations are those where donor and acceptor components are of similar and sufficiently high solubility in the solvent used for the deposition of the active layer.

Material Solubility-Photovoltaic Performance Relationship in the Design of Novel Fullerene Derivatives for Bulk Heterojunction Solar Cells

The propensity of n-C60 to aggregate and deposit will play a key role in determining its longevity in aquatic systems, and therefore the potential exposure and risk presented by these colloids. We consider the origin of n-C60 stability and compare the aggregation and deposition characteristics of n-C60 under conditions of variable ionic strength using an indifferent electrolyte. Relatively weak electrolyte solutions (0.001 M) were observed to destabilize suspensions of n-C60 resulting in the formation of settleable aggregates. This behavior supports the hypothesis that the stabilizing mechanism for n-C60 clusters is electrostatic in origin. Similarly, the deposition of n-C60 in porous media increased as ionic strength increased. These observations suggest that under some conditions present in natural aquatic systems, these materials may have limited mobility as they form large aggregates that may settle out of suspension or deposit on surfaces. These phenomena may, at least partially, offset any risk presented by n-C60 toxicity due to a reduced potential for exposure.

Aggregation and Deposition Characteristics of Fullerene Nanoparticles in Aqueous Systems

The automatic building of quantum mechanical/molecular mechanical models (QM/MM) of rhodopsins has been recently proposed. This is a prototype of an approach that will be expanded to make possible the systematic computational investigation of biological photoreceptors. QM/MM models represent useful tools for biophysical studies and for protein engineering, but have the disadvantage of being time-consuming to construct, error prone and, also, of not being consistently constructed by researchers operating in different laboratories. These basic issues impair the possibility to comparatively study hundreds of photoreceptors of the same family, as typically required in biological or biotechnological studies. Thus, in order to carry out systematic studies of photoreceptors or, more generally, light-responsive proteins, some of the authors have recently developed the Automatic Rhodopsin Modeling (ARM) protocol for the fast generation of combined QM/MM models of photoreceptors formed by a single protein incorporating in its cavity a single chromophore. In this chapter, we review the results of such research effort by revising the building protocol and benchmark studies and by discussing selected applications.

Challenges and advances in computational chemistry and physics

Using Hansen solubility parameters to correlate solubility of C60 fullerene in organic solvents and in polymers

Phase transformations in pressure polymerized C60

Relative stability of polymerized phases of C60: Depolymerization of a tetragonal phase

Binary systems of C60 with positional isomers 1,2- and 1,3-C6H4Br2

Thermodynamic properties of the molecular complexes of C60 with monosubstituted naphthalenes

The most recent and comprehensive set of solubility data of C60 fullerene in various solvents at 298 and 303 K was treated by multivariate stepwise linear regression applied as the linear solvation energy approach. In a few cases where the fullerene formed crystalline solvates, the enthalpy of incongruent melting and the temperature of maximum solubility were used to determine the “hypothetical solubility” of the unsolvated C60, which was then used in the statistical procedure instead of the solubility of the solvate. The “ideal” solubility of the fullerene was estimated, and the “nonideal” part of the Gibbs energy of solution was then related to solute−solvent interactions. Increasing molar volume and solvent polarity (as measured by the Dimroth−Reichardt “general polarity” parameter, ET(30)) diminished the solubility of C60, whereas electron pair donation ability and polarizability enhanced solubility.

Solubility of C60 Fullerene

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