Jójárt, Balázs and Pálinkó, István (2001) Hydrogen bonding networks in E- or Z-2-(3'-pyridyl)-3-phenylpropenoic (alpha-pyridylcinnamic) acid assemblies - a molecular modeling study. JOURNAL OF MOLECULAR MODELING, 7 (11). pp. 408-412. ISSN 1610-2940
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Abstract
The aggregation properties of the stereoisomeric 2-(3'-pyridyl)-3-phenylpropenoic acids (PY3E, PY3Z, alpha-pyridylcinnamic acids) were studied by the PM3 semi-empirical quantum chemical method. Calculations revealed that (aromatic) C-H...N hydrogen bonds made possible the attachment of dimer units. Thus, virtually infinite chains can be built out of PY3E and PY3Z. Three different energy minimized structures were identified: (i) zig-zag, (ii) ladder and (iii) helical configurations.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science / természettudomány > QA Mathematics / matematika > QA75 Electronic computers. Computer science / számítástechnika, számítógéptudomány Q Science / természettudomány > QD Chemistry / kémia Q Science / természettudomány > QH Natural history / természetrajz > QH301 Biology / biológia > QH3011 Biochemistry / biokémia Q Science / természettudomány > QH Natural history / természetrajz > QH301 Biology / biológia > QH3015 Molecular biology / molekuláris biológia Q Science / természettudomány > QH Natural history / természetrajz > QH301 Biology / biológia > QH3020 Biophysics / biofizika |
| SWORD Depositor: | MTMT SWORD |
| Depositing User: | MTMT SWORD |
| Date Deposited: | 31 May 2013 08:51 |
| Last Modified: | 31 May 2013 08:51 |
| URI: | http://real.mtak.hu/id/eprint/5393 |
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