@article{HoffmannDietzelSchulzetal.2011, author = {Hoffmann, Katrin and Dietzel, Birgit and Schulz, Burkhard and Reck, Guenter and Hoffmann, Angelika and Orgzall, Ingo and Resch-Genger, Ute and Emmerling, Franziska}, title = {Combined structural and fluorescence studies of methyl-substituted 2,5-diphenyl-1,3,4-oxadiazoles - Relation between electronic properties and packing motifs}, series = {Journal of molecular structure}, volume = {988}, journal = {Journal of molecular structure}, number = {1-3}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2010.11.071}, pages = {35 -- 46}, year = {2011}, abstract = {Prerequisite for the rational design of functional organic materials with tailor-made electronic properties is the knowledge of the structure-property relationship for the specific class of molecules under consideration. This encouraged us to systematically study the influence of the molecular structure and substitution pattern of aromatically substituted 1,3,4-oxadiazoles on the electronic properties and packing motifs of these molecules and on the interplay of these factors. For this purpose, seven diphenyl-oxadiazoles equipped with methyl substituents in the ortho- and meta-position(s) were synthesized and characterized. Absorption and fluorescence spectra in solution served here as tools to monitor substitution-induced changes in the electronic properties of the individual molecules whereas X-ray and optical measurements in the solid state provided information on the interplay of electronic and packing effects. In solution, the spectral position of the absorption maximum, the size of Stokes shift, and the fluorescence quantum yield are considerably affected by ortho-substitution in three or four ortho-positions. This results in blue shifted absorption bands, increased Stokes shifts, and reduced fluorescence quantum yields whereas the spectral position and vibrational structure of the emission bands remain more or less unaffected. In the crystalline state, however, the spectral position and shape of the emission bands display a strong dependence on the molecular structure and/or packing motifs that seem to control the amount of dye-dye-interactions. These observations reveal the limited value of commonly reported absorption and fluorescence measurements in solution for a straightforward comparison of spectroscopic results with single X-ray crystallography. This underlines the importance of solid state spectroscopic studies for a better understanding of the interplay of electronic effects and molecular order.}, language = {en} } @misc{AbramowskiAharonianBenkhalietal.2015, author = {Abramowski, Attila and Aharonian, Felix A. and Benkhali, Faical Ait and Akhperjanian, A. G. and Ang{\"u}ner, Ekrem Oǧuzhan and Backes, Michael and Balenderan, Shangkari and Balzer, Arnim and Barnacka, Anna and Becherini, Yvonne and Tjus, Julia Becker and Berge, David and Bernhard, Sabrina and Bernl{\"o}hr, Konrad and Birsin, E. and Biteau, Jonathan and B{\"o}ttcher, Markus and Boisson, Catherine and Bolmont, J. and Bordas, Pol and Bregeon, Johan and Brun, Francois and Brun, Pierre and Bryan, Mark and Bulik, Tomasz and Carrigan, Svenja and Casanova, Sabrina and Chadwick, Paula M. and Chakraborty, Nachiketa and Chalme-Calvet, R. and Chaves, Ryan C. G. and Chretien, M. and Colafrancesco, Sergio and Cologna, Gabriele and Conrad, Jan and Couturier, Claire and Cui, Yudong and Davids, Isak Delberth and Degrange, Bernhard and Deil, Christoph and deWilt, P. and Djannati-Ata{\"i}, A. and Domainko, Wilfried and Donath, Axel and Dubus, G. and Dutson, K. and Dyks, J. and Dyrda, M. and Edwards, Tanya and Egberts, Kathrin and Eger, Peter and Espigat, P. and Farnier, C. and Fegan, Stephen and Feinstein, Fabrice and Fernandes, Milton Virgilio and Fernandez, Diane and Fiasson, A. and Fontaine, Gerard and F{\"o}rster, Andreas and Fuessling, M. and Gabici, S. and Gajdus, M. and Gallant, Yves A. and Garrigoux, Tania and Giavitto, G. and Giebels, Berrie and Glicenstein, Jean-Francois and Gottschall, Daniel and Grondin, M. -H. and Grudzinska, M. and Hadasch, Daniela and Haeffner, S. and Hahn, Joachim and Harris, Jonathan and Heinzelmann, G{\"o}tz and Henri, G. and Hermann, German and Hervet, O. and Hillert, Andreas and Hinton, James Anthony and Hofmann, Werner and Hofverberg, Petter and Holler, Markus and Horns, Dieter and Ivascenko, Alex and Jacholkowska, A. and Jahn, C. and Jamrozy, Marek and Janiak, M. and Jankowsky, F. and Jung-Richardt, I. and Kastendieck, Max Anton and Katarzynski, K. and Katz, U. and Kaufmann, S. and Khelifi, B. and Kieffer, Michel and Klepser, S. and Klochkov, Dmitry and Kluzniak, W. and Kolitzus, David and Komin, Nu and Kosack, Karl and Krakau, Steffen and Krayzel, F. and Krueger, Pat P. and Laffon, H. and Lamanna, G. and Lefaucheur, J. and Lefranc, Valentin and Lemiere, A. and Lemoine-Goumard, M. and Lenain, J. -P. and Lohse, Thomas and Lopatin, A. and Lu, Chia-Chun and Marandon, Vincent and Marcowith, Alexandre and Marx, Ramin and Maurin, G. and Maxted, Nigel and Mayer, Michael and McComb, T. J. Lowry and Mehault, J. and Meintjes, P. J. and Menzler, Ulf and Meyer, M. and Mitchell, Alison M. W. and Moderski, R. and Mohamed, M. and Mora, K. and Moulin, Emmanuel and Murach, Thomas and de Naurois, Mathieu and Niemiec, J. and Nolan, Sam J. and Oakes, Louise and Odaka, Hirokazu and Ohm, S. and Optiz, Bj{\"o}rn and Ostrowski, Michal and Oya, I. and Panter, Michael and Parsons, R. Daniel and Arribas, M. Paz and Pekeur, Nikki W. and Pelletier, G. and Petrucci, P. -O. and Peyaud, B. and Pita, S. and Poon, Helen and P{\"u}hlhofer, Gerd and Punch, M. and Quirrenbach, A. and Raab, S. and Reichardt, I. and Reimer, Anita and Reimer, Olaf and Renaud, Metz and de los Reyes, Raquel and Rieger, Frank and Romoli, C. and Rosier-Lees, S. and Rowell, G. and Rudak, B. and Rulten, C. B. and Sahakian, Vardan and Salek, D. and Sanchez, David M. and Santangelo, Andrea and Schlickeiser, Reinhard and Schuessler, F. and Schulz, A. and Schwanke, Ullrich and Schwarzburg, S. and Schwemmer, S. and Sol, H. and Spanier, Felix and Spengler, G. and Spies, Franziska and Stawarz, Lukasz and Steenkamp, Riaan and Stegmann, Christian and Stinzing, F. and Stycz, K. and Sushch, Iurii and Tavernet, J. -P. and Tavernier, T. and Taylor, A. M. and Terrier, R. and Tluczykont, Martin and Trichard, C. and Valerius, K. and van Eldik, C. and van Soelen, B. and Vasileiadis, Georges and Veh, J. and Venter, Christo and Viana, Aion and Vincent, P. and Vink, Jacco and V{\"o}lk, Heinrich J. and Volpe, Francesca and Vorster, Martine and Vuillaume, T. and Wagner, S. J. and Wagner, P. and Wagner, R. M. and Ward, Martin and Weidinger, Matthias and Weitzel, Quirin and White, R. and Wierzcholska, A. and Willmann, P. and Woernlein, A. and Wouters, D. and Yang, Ruizhi and Zabalza, Victor and Zaborov, Dmitry and Zacharias, M. and Zdziarski, A. A. and Zech, Alraune and Zechlin, Hannes -S.}, title = {H.E.S.S. detection of TeV emission from the interaction region between the supernova remnant G349.7+0.2 and a molecular cloud (vol 574, A100, 2015)}, series = {Astronomy and astrophysics : an international weekly journal}, volume = {580}, journal = {Astronomy and astrophysics : an international weekly journal}, publisher = {EDP Sciences}, address = {Les Ulis}, organization = {HESS Collaboration}, issn = {1432-0746}, doi = {10.1051/0004-6361/201425070e}, pages = {2}, year = {2015}, language = {en} } @article{EmmerlingOrgzallDietzeletal.2012, author = {Emmerling, Franziska and Orgzall, Ingo and Dietzel, Birgit and Schulz, Burkhard and Larrucea, Julen}, title = {Ordering the amorphous - Structures in PBD LED materials}, series = {Journal of molecular structure}, volume = {1030}, journal = {Journal of molecular structure}, number = {23}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2012.04.040}, pages = {209 -- 215}, year = {2012}, abstract = {The class of 2,5 disubstituted-1,3,4-oxadiazoles containing a biphenyl unit on one side is intensively used as electron transport materials to enhance the performance of organic light emitting diodes (OLEDs). In contrast to the ongoing research on these materials insights in their structure-property relationships are still incomplete. To overcome the structural tentativeness and ambiguities the crystal structures of 2-(4-biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole, that of the related compound 2-(4-biphenylyl)-5-phenyl-1,3,4-oxadiazole and of 2-(4-biphenylyl)-5-(2,6-dimethylphenyl)-1,3,4-oxadiazole are determined. A comparison with the results of GAUSSIAN03 calculations and similar compounds in the Cambridge Structural Database leads to a profound characterization.}, language = {en} } @article{EmmerlingOrgzallRecketal.2006, author = {Emmerling, Franziska and Orgzall, Ingo and Reck, G{\"u}nter and Schulz, Burkhard W. and Stockhause, Sabine and Schulz, Burkhard}, title = {Structures of substituted di-aryl-1, 3,4-oxadiazole derivatives: 2,5-bis(pyridyl)- and 2,5-bis(aminophenyl)-substitution}, series = {Journal of molecular structure}, volume = {800}, journal = {Journal of molecular structure}, number = {1-3}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2006.03.076}, pages = {74 -- 84}, year = {2006}, abstract = {Crystal structures of four different di-aryl-1,3,4-oxadiazole compounds (aryl = 2-pyridyl-, 3-pyridyl-, 2-aminophenyl-, 3-aminophenyl-) are determined. Crystallization of di(2-pyridyl)-1,3,4-oxadiazole yielded monoclinic and triclinic polymorphs. The structures are characterized by the occurrence of pi-pi interactions. Additionally, in case of the aminophenyl compounds intra- as well as intermolecular hydrogen bonds are found that influence the packing motif as well. Since these molecules are often used as ligands in metal-organic complexes similarities and differences of the molecular conformation between the molecules in the pure crystals and that of the ligands in the complexes are discussed. (c) 2006 Elsevier B.V. All rights reserved.}, language = {en} }