|
|||||
|
|
Puckering behavior in six new phosphoric triamides containing aliphatic six- and seven-membered ring groups and a database survey of analogous ring-containing structures |
|
| Authors: | Banafsheh Vahdani Alviri Mehrdad Pourayoubi Anahid Saneei Mojtaba Keikha Arie van der Lee Aurélien Crochet A Abdul Ajees Marek Nečas Katharina M Fromm Krishnan Damodaran Titus A Jenny |
| Institution: | 1. Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran;2. Institut Européen des Membranes, Université de Montpellier, 34095 Montpellier, France;3. Fribourg Centre for Nanomaterials, FriMat, University of Fribourg, Department of Chemistry, Chemin du Musée 9, CH-1700 Fribourg, Switzerland;4. Department of Atomic and Molecular Physics, Manipal Institute of Technology, Manipal University, Manipal, Karnataka 576 104, India;5. Department of Chemistry, Masaryk University, Kotlarska 2, 61137 Brno, Czech Republic;6. CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic;g. Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA;h. Department of Chemistry, University of Fribourg, Rte du Musée 9, Ch-1700 Fribourg, Switzerland |
| Abstract: | The influence of a N heteroatom on the ring conformations of six- and seven-membered aliphatic rings in six new C(O)NHP(O)-based phosphoric triamide structures (analysed by X-ray crystallography) is investigated. Additionally the influence of steric and crystal packing effects is also studied by the analysis of Hirshfeld surfaces. The results are compared to analogous structures with three- to seven- aliphatic membered rings deposited in the Cambridge Structural Database. In the newly determined structures, the six-membered rings only show the near-chair conformation with a maximum deviation of the θ puckering parameter of 4.4° from the ideal chair value of 0°/180°, while the seven-membered rings are found in different conformations such as near-chair, twist chair and twist sofa. |
| Keywords: | Puckering parameter Six-member ring Seven-member ring Phosphoric triamide Hydrogen bond pattern Cambridge Structural Database |
| 本文献已被 ScienceDirect 等数据库收录！ | |