Beyond continuum solvent models in computational homogeneous catalysis
In homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must
be considered in the computational modeling. The most common approach to include …
be considered in the computational modeling. The most common approach to include …
Identification and implementation of biocatalytic transformations in route discovery: synthesis of chiral 1, 3-substituted cyclohexanone building blocks
T Hadi, A Dı́az-Rodrı́guez, D Khan… - … Process Research & …, 2018 - ACS Publications
Several biocatalytic approaches for the preparation of optically pure methyl 3-
oxocyclohexanecarboxylates (S)-,(R)-1 and 3-oxocyclohexanecarbonitriles (S)-,(R)-2 have …
oxocyclohexanecarboxylates (S)-,(R)-1 and 3-oxocyclohexanecarbonitriles (S)-,(R)-2 have …
[HTML][HTML] Repurposing Mander's reagent for the first direct carbonyl deoxycyanation: Synthesis of oxoalkenenitriles from 1, 3-diketones.
AE Cruz-Jiménez, OA Valle-González, L Peña-Zarate… - Tetrahedron, 2024 - Elsevier
The deoxycyanation of ketones is an uncommon reaction. Recently, we demonstrated that
alkyl cyanoformates, such as methyl cyanoformate (Mander's reagent) or benzyl …
alkyl cyanoformates, such as methyl cyanoformate (Mander's reagent) or benzyl …
Cu (II) 2-quinoxalinol salen catalyzed oxidation of propargylic, benzylic, and allylic alcohols using tert-butyl hydroperoxide in aqueous solutions
KC Weerasiri, AEV Gorden - Tetrahedron, 2014 - Elsevier
The synthesis of carbonyl compounds by oxidation of alcohols is a key reaction in organic
synthesis. Such oxidations are typically conducted using catalysts featuring toxic metals and …
synthesis. Such oxidations are typically conducted using catalysts featuring toxic metals and …
Evolution of physical and photocatalytic properties of new Zn (II) and Ru (II) complexes
V Gugulothu, J Ahemed, M Subburu, B Yadagiri… - Polyhedron, 2019 - Elsevier
Synthesis of Zn (II) and Ru (II) complexes were reported by using N 4-macrocyclic Schiff
base ligands under solvothermal conditions. The newly synthesized Zn (II) and Ru (II) …
base ligands under solvothermal conditions. The newly synthesized Zn (II) and Ru (II) …
Exploring the Reaction Mechanism of C–H Oxidation by Copper–Salen Complexes
ML McKee - The Journal of Physical Chemistry A, 2022 - ACS Publications
The mechanism of C–H oxidation of propylene (C3H6) and 1-phenyl-1-pentyne (C3H7–C≡
C–Ph) by HOOR (R═ Me, t Bu) and 3O2 by a copper–salen complex was explored by …
C–Ph) by HOOR (R═ Me, t Bu) and 3O2 by a copper–salen complex was explored by …
Partial Hydrogenation of Benzene
M Qiao, B Zong - … , Sustainable Processes and Cases Studies of …, 2023 - Wiley Online Library
Cyclohexene is an important chemical, as its reactive C C bond facilitates facile conversion
to value‐added cyclohexanol, caprolactam, and adipic acid via typical olefin reactions. The …
to value‐added cyclohexanol, caprolactam, and adipic acid via typical olefin reactions. The …
Ensemble effects on allylic oxidation within explicit solvation environments
Umbrella-sampling density functional theory molecular dynamics (DFT-MD) has been
employed to study the full catalytic cycle of the allylic oxidation of cyclohexene using a Cu (II) …
employed to study the full catalytic cycle of the allylic oxidation of cyclohexene using a Cu (II) …
Solid state π–π stacking and higher order dimensional crystal packing, reactivity, and electrochemical behaviour of salphenazine actinide and transition metal …
EE Hardy, MA Eddy, BA Maynard, AEV Gorden - Dalton Transactions, 2016 - pubs.rsc.org
Condensation of a 2, 3-diaminophenazine or 2, 3-diamino-2-quinoxalinol with two
equivalents of 3, 5-ditertbutylsalicylaldehyde affords new Schiff base ligands. Here, we …
equivalents of 3, 5-ditertbutylsalicylaldehyde affords new Schiff base ligands. Here, we …
Ru/氧化物催化剂在甲苯部分加氢反应中的载体效应
毕慧子， 窦镕飞， 王浩， 裴燕， 乔明华， 孙斌… - 物理化学学报, 2016 - whxb.pku.edu.cn
采用浸渍-化学还原法制备了一系列负载型Ru 催化剂, 考察了一些常见的氧化物载体(SiO 2, m-
ZrO 2, t-ZrO 2, γ-Al 2 O 3 和P25) 对甲苯部分加氢制甲基环己烯催化性能的影响. 采用N 2 …
ZrO 2, t-ZrO 2, γ-Al 2 O 3 和P25) 对甲苯部分加氢制甲基环己烯催化性能的影响. 采用N 2 …