scholarly journals NHC-catalysed benzoin condensation – is it all down to the Breslow intermediate?

2015 ◽  
Vol 6 (10) ◽  
pp. 6013-6018 ◽  
Author(s):  
Julia Rehbein ◽  
Stephanie-M. Ruser ◽  
Jenny Phan
Keyword(s):  
Computational Chemistry ◽  
Radical Pair ◽  
Benzoin Condensation ◽  
Computational Data

The NHC-catalysed benzoin condensation has been studied mechanistically by a combination of experimental and computational chemistry. The presented EPR-spectroscopic and computational data provide evidence for a radical pair as a potential second key-intermediate that is derived from the Breslow-intermediate via an SET process.

scholarly journals GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

F1000Research ◽  
2020 ◽  
Vol 9 ◽  
pp. 291 ◽  
Author(s):  
Guilian Luchini ◽  
Juan V. Alegre-Requena ◽  
Ignacio Funes-Ardoiz ◽  
Robert S. Paton
Keyword(s):  
Harmonic Oscillator ◽  
Computational Chemistry ◽  
Open Source ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Basis Set ◽  
Partition Functions ◽  
Rigid Rotor ◽  
Computational Data ◽  
Publication Quality

GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation of translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, and temperature can be applied, and deficiencies in the rigid rotor harmonic oscillator treatment can be corrected. Vibrational scaling factors can also be applied by automatic detection of the level of theory and basis set. Absolute and relative thermochemical values are output to text and graphical plots in seconds. GoodVibes provides a transparent and reproducible way to process raw computational data into publication-quality tables and figures without the use of spreadsheets.

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

Synthetic and Mechanistic Studies of a Versatile Heteroaryl Thioether Directing Group for Pd(II) Catalysis

2019 ◽  
Author(s):  
Andrew Romine ◽  
Kin Yang ◽  
Malkanthi Karunananda ◽  
Jason Chen ◽  
Keary Engle
Keyword(s):  
Mechanistic Studies ◽  
Salvianolic Acid ◽  
Wide Range ◽  
Computational Data ◽  
Synthetic Utility ◽  
Directing Group ◽  
High Yields ◽  
Julia Olefination ◽  
Reaction Progress Kinetic Analysis

A weakly coordinating monodentate heteroaryl thioether directing group has been developed for use in Pd(II) catalysis to orchestrate key elementary steps in the catalytic cycle that require conformational flexibility in a manner that is difficult to accomplish with traditional strongly coordinating directing groups. This benzothiazole thioether, (BT)S, directing group can be used to promote oxidative Heck reactivity of internal alkenes providing a wide range of products in moderate to high yields. To demonstrate the broad applicability of this directing group, arene C–H olefination was also successfully developed. Reaction progress kinetic analysis provides insights into the role of the directing group in each reaction, which is supplemented with computational data for the oxidative Heck reaction. Furthermore, this (BT)S directing group can be transformed into a number of synthetically useful functional groups, including a sulfone for Julia olefination, allowing it to serve as a “masked olefin” directing group in synthetic planning. In order to demonstrate this synthetic utility, natural products (+)-salvianolic acid A and salvianolic acid F are formally synthesized using the (BT)S directed C–H olefination as the key step.

Multivariate Statistical Analysis Regarding the Formulation of Oxicam-Based Pharmaceutical Hydrogels

2017 ◽  
Vol 68 (4) ◽  
pp. 726-731
Author(s):  
Lenuta Maria Suta ◽  
Anca Tudor ◽  
Colette Roxana Sandulovici ◽  
Lavinia Stelea ◽  
Daniel Hadaruga ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Pharmaceutical Formulations ◽  
Analysis Data ◽  
Multivariate Statistical ◽  
Predictive Variables ◽  
Rapid Release ◽  
Computational Data ◽  
Experimental Protocols ◽  
Formulation Factors

In this paper, it was analysed the influence of formulation factors over obtaining oxicam hydrogels, using the statistical analysis. Data analysis and predictive modeling by multivariate regression offers a large number of possible explanatory/predictive variables. Therefore, variable selection and dimension reduction is a major task for multivariate statistical analysis, especially for multivariate regressions. The statistical analysis and computational data processing of responses obtained from different pharmaceutical formulations, via different experimental protocols, lead to the optimization of the formulation process. It was found that the most suitable pharmaceutical formulations based on oxicams with the possibility of rapid release contained cyclodextrin, in particular 2-hydroxypropyl-b-cyclodextrin.

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