A Synthetic and Computational Investigation into the Direct Synthesis of ?-Hydroxymethylated Enones from ?-Keto Phosphonates

2009 ◽  
Vol 62 (7) ◽  
pp. 720 ◽  
Author(s):  
Sarah J. Ryan ◽  
Christopher D. Thompson ◽  
David W. Lupton
Keyword(s):  
Reaction Mechanism ◽  
Direct Synthesis ◽  
Computational Studies ◽  
Computational Investigation ◽  
Type Reaction

The synthesis of a range of α-hydroxymethylated enones has been achieved using the Villiéras modification of the Horner–Wadsworth–Emmons (HWE) reaction. Scope, limitations, and mechanistic aspects of this reaction were investigated using a combination of synthetic and computational studies. These investigations support a Schlosser–Corey type reaction mechanism that is balanced between two pathways with the outcome influenced by the steric environment of the substrate.

scholarly journals Recent advances in understanding oxygen evolution reaction mechanisms over iridium oxide

2021 ◽  
Author(s):  
Takahiro Naito ◽  
Tatsuya Shinagawa ◽  
Takeshi Nishimoto ◽  
Kazuhiro Takanabe
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Reaction Mechanisms ◽  
State Of The Art ◽  
Iridium Oxide ◽  
The State ◽  
Computational Studies ◽  
Recent Advances ◽  
Iridium Oxides

Recent spectroscopic and computational studies concerning the oxygen evolution reaction over iridium oxides are reviewed to provide the state-of-the-art understanding of its reaction mechanism.

scholarly journals Fused Thiazine Tethered Metal-Free Dyes for Dye Sensitized Solar Cells: A Computational Investigation

2021 ◽  
Vol 33 (10) ◽  
pp. 2373-2378
Author(s):  
K. Gokula Krishnan ◽  
V. Saravanan ◽  
C. Udhaya Kumar ◽  
C. Ramalingan
Keyword(s):  
Solar Cells ◽  
Driving Forces ◽  
Dye Sensitized Solar Cells ◽  
Computational Studies ◽  
Computational Investigation ◽  
Dye Sensitized ◽  
B3lyp Method ◽  
Harvesting Efficiency ◽  
Dye Regeneration ◽  
Sensitized Solar Cells

Three novel cyanoacetamide decorated phenothiazines (1a-c) have been designed. Structural and photo-physical properties of the molecules 1a-c have been investigated. To better realize the charge transport process involved in the dye-sensitized solar cells (DSSCs), computational studies have been performed using B3LYP and CAM-B3LYP method for the dyes 1a-c. Theoretical findings for DSSCs include LHE (light-harvesting efficiency) and driving forces such as electron injection (ΔGinject) and dye regeneration have been calculated to envisage the most appropriate dyes for the application of DSSC.

scholarly journals Computational investigation of the Mg-ion conductivity and phase stability of MgZr4(PO4)6

RSC Advances ◽  
2019 ◽  
Vol 9 (22) ◽  
pp. 12590-12595 ◽  
Author(s):  
Koki Nakano ◽  
Yusuke Noda ◽  
Naoto Tanibata ◽  
Masanobu Nakayama ◽  
Koichi Kajihara ◽  
...  
Keyword(s):  
Phase Stability ◽  
Ion Conductivity ◽  
Computational Studies ◽  
Computational Investigation ◽  
Ion Conduction ◽  
Nasicon Type

Computational studies on Mg ion conduction in the MgZr2(PO4)6 with both NASICON-type and β sulfate-type structures have been performed.

Computational studies of anti-cancer drug mediated by graphene and reaction mechanism of drug generated alkyl radical with guanine

2019 ◽  
Vol 1196 ◽  
pp. 527-535 ◽  
Author(s):  
Saheen Shehnaz Begum ◽  
Nand Kishor Gour ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Chandra Deka
Keyword(s):  
Reaction Mechanism ◽  
Alkyl Radical ◽  
Cancer Drug ◽  
Computational Studies ◽  
Anti Cancer

Direct Synthesis of α-Amino Amides from N-Alkyl Amines by the Copper-Catalyzed Oxidative Ugi-Type Reaction

Synlett ◽  
2012 ◽  
Vol 23 (03) ◽  
pp. 409-412 ◽  
Author(s):  
Chunsong Xie ◽  
Jinhua Liu ◽  
Xin Ye ◽  
Rui Huang
Keyword(s):  
Direct Synthesis ◽  
Type Reaction ◽  
Alkyl Amines ◽  
Amino Amides
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