المؤلفون: Yaning Hou, Jingyun Chen, Weizhe Liu, Gaohua Zhu, Qianying Yang, Xin Wang

المصدر: Molecules, Vol 29, Iss 23, p 5518 (2024)

مصطلحات موضوعية: post-transition state bifurcation, theozyme model, bifurcation selectivity, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/23/5518; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/2385fb49a3214ccabcb60be5f275885e

المؤلفون: Yike Zou (1375281), K. N. Houk (1247004)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Inorganic Chemistry, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, biosynthetic transformation, uncatalyzed reaction, transition state, conjugate base, mechanism, delitschiapyrone family, Biosynthetic Formation, DFT, Solvent Control, acidic hydroxyquinone ionizes, Ambimodal Periselectivity, delitschiapyrone B, post-transition state bifurcation, dynamics simulations

Relation: https://figshare.com/articles/journal_contribution/Mechanisms_and_Dynamics_of_Synthetic_and_Biosynthetic_Formation_of_Delitschiapyrones_Solvent_Control_of_Ambimodal_Periselectivity/15046363

الاتاحة: https://doi.org/10.1021/jacs.1c05293.s001

المؤلفون: Bo Li (112195), Yuli Li (671024), Yanfeng Dang (1489129), K. N. Houk (1247004)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Evolutionary Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, aziridinium intermediates, novel pathway, ambimodal attack, site selectivity, arene control, amination products, ambimodal reaction, iron-catalyzed meta, NH 2, σ- complexes, electrophilic addition, ring opening, cost efficiencies, Quasiclassical trajectories, Post-Transition State Bifurcation, MD, DFT, S E Ar mechanism, bifurcating surface, arene amination strategy, post-transition state nucleophilic ., Iron-Catalyzed Arene Aminations

Relation: https://figshare.com/articles/journal_contribution/Post-Transition_State_Bifurcation_in_Iron-Catalyzed_Arene_Aminations/14686459

الاتاحة: https://doi.org/10.1021/acscatal.1c01291.s001

المؤلفون: Steven Maley (9034526), Jesse Melville (10112724), Spencer Yu (10112725), Cal Hargis (10112730), Reid Hamilton (10112734), Benjamin Grant (10112737), Matthew Teynor (10112740), Daniel Ess (8734830)

مصطلحات موضوعية: Theory - Computational, Machine Learning, Quasiclassical dynamics, Quasiclassical trajectories, Density functional theory, cyclopropyl radical, IRC, non-IRC, Post-transition state bifurcation

Relation: https://figshare.com/articles/preprint/Machine_Learning_Classification_of_Disrotatory_IRC_and_Conrotatory_Non-IRC_Trajectory_Motion_for_Cyclopropyl_Radical_Ring_Opening/13750414

الاتاحة: https://doi.org/10.26434/chemrxiv.13750414.v1