Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle
| dc.contributor.author | Khalili, Pegah | |
| dc.contributor.author | Barnett, Christopher B | |
| dc.contributor.author | Naidoo, Kevin J | |
| dc.date.accessioned | 2016-08-24T12:45:29Z | |
| dc.date.available | 2016-08-24T12:45:29Z | |
| dc.date.issued | 2013 | |
| dc.date.updated | 2016-08-24T12:43:50Z | |
| dc.description.abstract | Cyclic conformational coordinates are essential for the distinction of molecular ring conformers as the use of Cremer-Pople coordinates have illustrated for five- and six-membered rings. Here, by tessellating medium rings into triangular planes and using the relative angles made between triangular planes we are able to assign macrocyclic pucker conformations into canonical pucker conformers such as chairs, boats, etc. We show that the definition is straightforward compared with other methods popularly used for small rings and that it is computationally simple to implement for complex macrocyclic rings. These cyclic conformational coordinates directly couple to the motion of individual nodes of a ring. Therefore, they are useful for correlating the physical properties of macrocycles with their ring pucker and measuring the dynamic ring conformational behavior. We illustrate the triangular tessellation, assignment, and pucker analysis on 7- and 8-membered rings. Sets of canonical states are given for cycloheptane and cyclooctane that have been previously experimentally analysed. | en_ZA |
| dc.identifier | http://dx.doi.org/10.1063/1.4803698 | |
| dc.identifier.apacitation | Khalili, P., Barnett, C. B., & Naidoo, K. J. (2013). Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle. <i>The Journal of Chemical Physics</i>, http://hdl.handle.net/11427/21485 | en_ZA |
| dc.identifier.chicagocitation | Khalili, Pegah, Christopher B Barnett, and Kevin J Naidoo "Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle." <i>The Journal of Chemical Physics</i> (2013) http://hdl.handle.net/11427/21485 | en_ZA |
| dc.identifier.citation | Khalili, P., Barnett, C. B., & Naidoo, K. J. (2013). Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle. The Journal of chemical physics, 138(18), 184110. | en_ZA |
| dc.identifier.issn | 0021-9606 | en_ZA |
| dc.identifier.ris | TY - Journal Article AU - Khalili, Pegah AU - Barnett, Christopher B AU - Naidoo, Kevin J AB - Cyclic conformational coordinates are essential for the distinction of molecular ring conformers as the use of Cremer-Pople coordinates have illustrated for five- and six-membered rings. Here, by tessellating medium rings into triangular planes and using the relative angles made between triangular planes we are able to assign macrocyclic pucker conformations into canonical pucker conformers such as chairs, boats, etc. We show that the definition is straightforward compared with other methods popularly used for small rings and that it is computationally simple to implement for complex macrocyclic rings. These cyclic conformational coordinates directly couple to the motion of individual nodes of a ring. Therefore, they are useful for correlating the physical properties of macrocycles with their ring pucker and measuring the dynamic ring conformational behavior. We illustrate the triangular tessellation, assignment, and pucker analysis on 7- and 8-membered rings. Sets of canonical states are given for cycloheptane and cyclooctane that have been previously experimentally analysed. DA - 2013 DB - OpenUCT DP - University of Cape Town J1 - The Journal of Chemical Physics LK - https://open.uct.ac.za PB - University of Cape Town PY - 2013 SM - 0021-9606 T1 - Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle TI - Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle UR - http://hdl.handle.net/11427/21485 ER - | en_ZA |
| dc.identifier.uri | http://hdl.handle.net/11427/21485 | |
| dc.identifier.uri | http://scitation.aip.org/content/aip/journal/jcp/138/18/10.1063/1.4803698 | |
| dc.identifier.vancouvercitation | Khalili P, Barnett CB, Naidoo KJ. Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle. The Journal of Chemical Physics. 2013; http://hdl.handle.net/11427/21485. | en_ZA |
| dc.language | eng | en_ZA |
| dc.publisher | AIP Publishing | en_ZA |
| dc.publisher.institution | University of Cape Town | |
| dc.source | The Journal of Chemical Physics | en_ZA |
| dc.source.uri | http://scitation.aip.org/content/aip/journal/jcp | |
| dc.subject.other | medium ring canonical conformers | |
| dc.subject.other | triangular plane tessellation | |
| dc.subject.other | macrocycle | |
| dc.title | Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle | en_ZA |
| dc.type | Journal Article | en_ZA |
| uct.type.filetype | Text | |
| uct.type.filetype | Image | |
| uct.type.publication | Research | en_ZA |
| uct.type.resource | Article | en_ZA |