Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer
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In this work, interactions between two parallel unsubstituted TTF molecules were investigated using statistical analysis of data obtained by searching the Cambridge Structural DataBase (CSD) and DFT-D3 calculations. Results of analysis of contacts found in the CSD show that TTF molecules in crystal structures tend towards the formation of parallel interactions. In most of the contacts molecules have slipped geometry along the long C2 axis of the one molecule with the offset value of 1.5 to 2.0 A. In order to estimate interaction energies between two neutral molecules, as well as optimal values of offsets and normal distances at which they occur, we performed quantum chemical calculations at B2PLYP-D3/6-311-H-G** and M06L-D3/6-311.G** levels of theory. The calculations are in good agreement with crystallographic data. The most stable interaction corresponds to the most frequent geometry which is found by searching CSD and has the energy value of -9.27 kcal/mol.
Ključne reči:
TTF / statistical analysis / Cambridge Structural DataBase (CSD) / DFT-D3 calculations / interactionsIzvor:
XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija, 2015, 61-61Izdavač:
- Serbian Crystallographic Society
Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
- Qatar National Research Fund (a member of the Qatar Foundation) (grant No. NPRP8-425-1-087 to Michael B. Hall)
Institucija/grupa
IHTMTY - CONF AU - Antonijević, Ivana AU - Malenov, Dusan P. AU - Zarić, Snežana PY - 2015 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6619 AB - In this work, interactions between two parallel unsubstituted TTF molecules were investigated using statistical analysis of data obtained by searching the Cambridge Structural DataBase (CSD) and DFT-D3 calculations. Results of analysis of contacts found in the CSD show that TTF molecules in crystal structures tend towards the formation of parallel interactions. In most of the contacts molecules have slipped geometry along the long C2 axis of the one molecule with the offset value of 1.5 to 2.0 A. In order to estimate interaction energies between two neutral molecules, as well as optimal values of offsets and normal distances at which they occur, we performed quantum chemical calculations at B2PLYP-D3/6-311-H-G** and M06L-D3/6-311.G** levels of theory. The calculations are in good agreement with crystallographic data. The most stable interaction corresponds to the most frequent geometry which is found by searching CSD and has the energy value of -9.27 kcal/mol. PB - Serbian Crystallographic Society C3 - XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija T1 - Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer SP - 61 EP - 61 UR - https://hdl.handle.net/21.15107/rcub_cer_6619 ER -
@conference{ author = "Antonijević, Ivana and Malenov, Dusan P. and Zarić, Snežana", year = "2015", abstract = "In this work, interactions between two parallel unsubstituted TTF molecules were investigated using statistical analysis of data obtained by searching the Cambridge Structural DataBase (CSD) and DFT-D3 calculations. Results of analysis of contacts found in the CSD show that TTF molecules in crystal structures tend towards the formation of parallel interactions. In most of the contacts molecules have slipped geometry along the long C2 axis of the one molecule with the offset value of 1.5 to 2.0 A. In order to estimate interaction energies between two neutral molecules, as well as optimal values of offsets and normal distances at which they occur, we performed quantum chemical calculations at B2PLYP-D3/6-311-H-G** and M06L-D3/6-311.G** levels of theory. The calculations are in good agreement with crystallographic data. The most stable interaction corresponds to the most frequent geometry which is found by searching CSD and has the energy value of -9.27 kcal/mol.", publisher = "Serbian Crystallographic Society", journal = "XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija", title = "Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer", pages = "61-61", url = "https://hdl.handle.net/21.15107/rcub_cer_6619" }
Antonijević, I., Malenov, D. P.,& Zarić, S.. (2015). Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer. in XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija Serbian Crystallographic Society., 61-61. https://hdl.handle.net/21.15107/rcub_cer_6619
Antonijević I, Malenov DP, Zarić S. Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer. in XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija. 2015;:61-61. https://hdl.handle.net/21.15107/rcub_cer_6619 .
Antonijević, Ivana, Malenov, Dusan P., Zarić, Snežana, "Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer" in XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija (2015):61-61, https://hdl.handle.net/21.15107/rcub_cer_6619 .