Materials for organic photovoltaics: insights from detailed structural models and molecular simulations

Casalegno, Mosé; Baggioli, Alberto; Famulari, Antonino; Meille, Stefano Valdo; Nicolini, Tommaso; Pò, Riccardo; Raos, Guido

doi:10.1051/epjconf/20123302002

Cited by 9 publications

(2 citation statements)

References 24 publications

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“…In all the calculations, we used the experimental X-ray determined unit cells while relaxing atomic coordinates of all atoms. As for similar systems − and for other organic crystalline phases, − we employed the PBE functional as implemented into DMol 3 code . The inclusion of explicit van der Waals terms in the calculations has been chosen because of their importance when describing interparticle interactions. − …”

Section: Resultsmentioning

confidence: 99%

Gas–Solid Chemisorption/Adsorption and Mechanochemical Selectivity in Dynamic Nonporous Hybrid Metal Organic Materials

Guo

Kou

et al. 2017

Inorg. Chem.

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Gas-solid chemisorption of HCl and adsorption of MeOH/EtOH by nonporous chiral copper(II) coordination complexes 1·MeOH and 1″·MeOH occur in a cooperative and dynamic manner to give solvated second sphere adducts 1'·MeOH/EtOH. The chemisorption process involves dramatic atomic rearrangements in the crystalline state upon cleavage and formation of H-Cl, N-H, Cu-N, and Cu-Cl coordination and covalent bonds from the gas and solid state, respectively. Using mechanochemistry, the chloride-bridged coordination complex 1″·MeOH is selectively produced by means of a dehydrochlorination reaction, but not in solution in which a mixture of 1·MeOH and 1″·MeOH is obtained. 1″·MeOH also via chemisorption and adsorption can trap HCl and MeOH to give the second sphere adduct 1'·MeOH. The adsorption process is confirmed by forming the second sphere adduct 1'·EtOH by exposing both 1·MeOH and 1″·MeOH to HCl and ethanol. Quantum-mechanical (QM) calculations specific for solid phases give insights into the relative stabilities of the hybrid metal organic materials involved in the mechanochemical reaction producing selectively 1″·MeOH, giving a good agreement with the experimental results.

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Section: Resultsmentioning

confidence: 99%

Gas–Solid Chemisorption/Adsorption and Mechanochemical Selectivity in Dynamic Nonporous Hybrid Metal Organic Materials

Guo

Kou

et al. 2017

Inorg. Chem.

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“…We assumed experimental X-ray determined geometries for heavy atoms while all the X–H (X = C, N, O) bond lengths were optimized because they are generally underestimated by crystal structure solution techniques. Large supramolecular complexes − systems also containing charged particles , and crystalline phases of thiophene-based oligomers and polymers − have been successfully studied using a similar computational approach. The contribution of subtle inter- and intramolecular interactions (not included in standard gradient corrected DFT algorithms) has been accounted for by the Grimme scheme within a DFT-D approach − (i.e., PBE/DNP plus Grimme corrections).…”

Section: Results and Discussionmentioning

confidence: 99%

Tuning the Inclusion Properties and Solid-State Reactivity of Second Sphere Adducts Using Conformationally Flexible Bidentate Ligands

Guo

Wang

Guan

et al. 2015

Crystal Growth & Design

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Dear participants, welcome back to the Politecnico di Milano! We are happy and proud that the MolSimEng workshop has reached its third edition. As for the previous ones, the focus of the meeting is on the application of molecular simulationin the broadest possible sense, from electronic structure methods to mesoscale approachesto the study of complex problems, with an emphasis on new technologies and engineering applications. The aim is to bring together and stimulate the collaboration among the communities of chemists, physicists and engineers. We hope that this will create new opportunities for all and stimulate the applications of molecular simulation to new problems and areas, including those for which current methods are inadequate and therefore some methodological advances are required. The workshop is part of the yearly activities of the CECAM-IT-SIMUL node of the Centre Européen de Calcul Atomique et Moléculaire. Current members of the node are the Politecnico di Milano,

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Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3‐alkylthiophene) atomistic models

Baggioli

Meille

Raos

et al. 2013

Int J of Quantum Chemistry

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In existing poly(3-alkylthiophenes) atomistic models, an extended conformation of the side chain is usually assumed. We report a first principle study of the side-chain energetics of 3-hexylthiophene, with the constraint of compatibility with crystal packing requirements. The first two torsion angles of the side chain closest to the ring were considered. Electron correlation is shown to be of great relevance in the assessment of the relative stability of folded conformers against extended ones. The roles of local charge-transfer, rehybridization, steric repulsion, and basis set superposition error, were all considered in the rationalization of our results. We extend our analysis to the thiophene/methane complex in order to elucidate the main differences between intermolecular and intramolecular CH/π phenomena. While in the noncovalent complex a single C—H bond mediates the interaction, folded arrangements of 3-alkylthiophenes require the collective effort of several aliphatic bonds

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Materials for organic photovoltaics: insights from detailed structural models and molecular simulations

Cited by 9 publications

References 24 publications

Gas–Solid Chemisorption/Adsorption and Mechanochemical Selectivity in Dynamic Nonporous Hybrid Metal Organic Materials

Gas–Solid Chemisorption/Adsorption and Mechanochemical Selectivity in Dynamic Nonporous Hybrid Metal Organic Materials

Tuning the Inclusion Properties and Solid-State Reactivity of Second Sphere Adducts Using Conformationally Flexible Bidentate Ligands

Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3‐alkylthiophene) atomistic models

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