Tag: conformational analysis

Asymmetric Total Synthesis and Determination of the Absolute Configuration of (+)-Srilankenyne via Sequence-sensitive Halogenations Guided by Conformational Analysis.

Jang, H.; Kwak, S. Y.; Lee, D.; Alegre-Requena, J. V.; Kim, H.; Paton, R. S.; Kim, D. Org. Lett. 2021, 23, 1321–1326

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters.

Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ACS Catal. 2019, 9, 2313–2323

Data-Mining the Diaryl (Thio) Urea Conformational Landscape: Understanding the Contrasting Behavior of Ureas and Thioureas with Quantum Chemistry.

Luchini, G.; Ascough, D. M. H.; Alegre-Requena, J. V.; Gouverneur, V.; Paton, R. S. Tetrahedron (invited contribution) 2019, 75, 697–702

Development of a True Transition State Force Field (TTSFF) from Quantum Mechanical Calculations.

Madarász, A.; Berta, D.; Paton, R. S. J. Chem. Theor. Comput. 2016, 12, 1833–1844

Alpha- and Alpha’-Lithiation–Electrophile Trapping of N-Thiopivaloyl and N-tert-Butoxythiocarbonyl Α-Substituted Azetidines: Rationalization of the Regiodivergence Using NMR and Computation.

Jackson, K. E.; Mortimer, C. L.; Odell, B.; McKenna, J. M.; Claridge, T. D. W.; Paton, R. S.; Hodgson, D. M. J. Org. Chem. 2015, 80, 9838–9846

Hydrogen Bonding and Pi-Stacking: How Reliable Are Force Fields? A Critical Evaluation of Force Field Descriptions of Non-Bonded Interactions.

Paton, R. S.; Goodman, J. M. J. Chem. Inf. Model. 2009, 49, 944–955