Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2- phenylethanol

Etz, B. D.; Fioroni, G. M.; Messerly, R. A.; Rahimi, M. J.; St. John, P. C.; Robichaud, D. J.; Christensen, E. D.; Beekley, B. P.; McEnally, C. S.; Pfefferle, L. D.; Xuan, Y.; Vyas, S.; Paton, R. S.; McCormick, R. L.; Kim, S. Combust. Inst. 2020

kinisot icon

Kinisot

A Python program to compute kinetic isotope effects from two Gaussian output files, one of which is a ground state and the other a transition state. The level of theory and basis set are detected from in the output files and the program will attempt to assign the appropriate scaling factor based on data from the Truhlar group. The program diagonalizes the mass-weighted Hessian matrices to obtain harmonic vibrational frequencies and Bigeleisen-Mayer Reduced Isotopic Partition Function Ratios. Kinisot is freely available (CC-BY license) from GitHub; alternatively, it can be installed from the command line with pipy: pip install kinisot.

Non‐Hydrolytic Beta‐Lactam Antibiotic Fragmentation by L,D‐Transpeptidases and Serine B‐Lactamase Cysteine Variants

Lohans, C. T.; Chan, H. T. H.; Malla, T. R. Kumar, K.; Kamps, J. J. A. G.; McArdle, D. J. B.; van Groesen, E.; de Munnik, M.; Tooke, C. L.; Spencer, J.; Paton, R. S. Brem, J.; Schofield, C. J. Angew. Chem. Int. Ed. 2019, 131, 2012–2016

Palladium-Catalyzed Directed Meta-Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates

Achar, T. K.; Zhang, X.; Mondal, R.; Shanavas, M. S.; Maity, S.; Paul, N.; Paton, R. S.; Maiti, D. Angew. Chem. Int. Ed. 2019, 58, 10353–10360

Fungal Indole Alkaloid Biogenesis through Evolution of a Bifunctional Reductase/Diels-Alderase

Dan, Q.; Newmister, S. A.; Klas, K. R.; Fraley, A. E.; McAfoos, T. J.; Somoza, A. D.; Sunderhaus, J. D.; Ye, Y.; Shende, V. V.; Yu, F.; Sanders, J. N.; Brown, W. C.; Zhao, L.; Paton, R. S.; Houk, K. N.; Smith, J. L.; Sherman, D. H.; Williams, R. M. Nat. Chem. 2019, 11, 972–980

A Pyridine-Pyridine Cross-Coupling Reaction via Dearomatized Radical Intermediates

Koniarczyk, J. L.; Greenwood, J. W.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Angew. Chem. Int. Ed. 2019, 58, 14882–14886

Iterative Arylation of Amino Acids and Aliphatic Amines Via Delta-C(Sp3)−H Activation: Experimental and Computational Exploration

Guin, S.; Dolui, P.; Zhang, X.; Paul, S.; Singh, V. K.; Pradhan, S.; Chandrashekar, H. B.; Anjana, S. S.; Paton, R. S.; Maiti, D.Angew. Chem. Int. Ed. 2019, 131, 5689–5694