2002
DOI: 10.1107/s0021889802002844
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Bridging the gap – structure determination of the red polymorph of tetrahexylsexithiophene by Monte Carlo simulated annealing, first-principles DFT calculations and Rietveld refinement

Abstract: The crystal structure of the red polymorph of tetrahexylsexithiophene (THST) is solved from X‐ray powder diffraction data by a direct‐space Monte Carlo simulated‐annealing approach. First‐principles density functional theory (DFT) calculations are used to distinguish between three nearly identical solutions in the space groups C2/m, C2 and P and to improve the overall accuracy of the crystal structure. The correct space group is found to be C2/m. In all space groups, the thiophene backbone is planar and the he… Show more

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Cited by 25 publications
(28 citation statements)
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“…[17] Unfortunately, this was not the case; the optimized structures did not improve significantly the agreement with the powder X-ray diffraction patterns. In addition, the hydrogen bond distances (O···O distances) diminished to an average value of 2.56 after DFT geometry optimization, which is farther from the single crystal value than the non-DFT optimized structures.…”
Section: Resultsmentioning
confidence: 89%
See 1 more Smart Citation
“…[17] Unfortunately, this was not the case; the optimized structures did not improve significantly the agreement with the powder X-ray diffraction patterns. In addition, the hydrogen bond distances (O···O distances) diminished to an average value of 2.56 after DFT geometry optimization, which is farther from the single crystal value than the non-DFT optimized structures.…”
Section: Resultsmentioning
confidence: 89%
“…[15] In a last step, ab initio DFT calculations [16] are performed to try to improve the overall accuracy of the atomic coordinates and hopefully, the agreement with the powder X-ray diffraction pattern. [17] …”
Section: Introductionmentioning
confidence: 97%
“…When these reflections were used as input in the program SIRPOW several possible Cu atom positions appeared reasonable but none of the solutions could ultimately build the model structure. Finally the structure was solved in space group P1 by the direct space Monte Carlo simulated annealing approach [20] using the program PowderSolve [21]. The model structure containing 37 non-hydrogen atoms showed a fairly good agreement with the experimental powder diffraction pattern.…”
Section: 076mentioning
confidence: 95%
“…Depending on the desired amount of experimental content of the printed results, this combination can take several forms. At one end of the spectrum, Mercier et Neumann et al, 2002;Baikie et al, 2007;Whitfield et al, 2007b͒. Here, the use of DFT methods helped us label as wrong an otherwise plausible rigid-body structure model from standard X-ray structure solution methods.…”
Section: Introductionmentioning
confidence: 99%