Computational modelling of the enantioselectivity in the asymmetric 1,4-addition of phenylboronic acid to a bulky, doubly pro-chiral maleimide catalyzed by a Rh/chiral diene complex

RSC Advances ◽  
2015 ◽  
Vol 5 (91) ◽  
pp. 74541-74547 ◽  
Author(s):  
Hua-Li Qin ◽  
Zhen-Peng Shang ◽  
Kaicheng Zhu ◽  
You-Gui Li ◽  
Eric Assen B. Kantchev
Keyword(s):  
Computational Chemistry ◽  
Chemical Reactions ◽  
Phenylboronic Acid ◽  
Computational Modelling ◽  
Chiral Compounds ◽  
Diene Complex

Computational chemistry is a powerful tool for understanding chemical reactions used for the synthesis of chiral compounds.

2003 Alfred Bader Award LecturePredicting the rates of chemical reactions

2005 ◽  
Vol 83 (1) ◽  
pp. 1-8 ◽  
Author(s):  
J Peter Guthrie
Keyword(s):  
Computational Chemistry ◽  
Chemical Reactions ◽  
Chemical Reaction ◽  
Chemical Reactivity ◽  
Equilibrium Thermodynamics ◽  
Detailed Mechanism ◽  
Quantitative Tool

The dream of being able to predict the rate of a chemical reaction corresponding to a detailed mechanism is now almost within our grasp. No barrier theory (NBT), which makes the calculations relatively facile, is described, as are various applications of the approach to date. Illustrations are given of the use of NBT not just as a quantitative tool for predicting rates, but as a qualitative tool for thinking about which of a pair of reactions will have the higher intrinsic barrier, and thus be slower for similar thermodynamic driving force.Key words: rate, equilibrium, thermodynamics, kinetics, no barrier theory, computational chemistry, chemical reactivity.

scholarly journals Application of computational chemistry in chemical reactivity: a review

2021 ◽  
Author(s):  
C. W. Chidiebere ◽  
C. E. Duru ◽  
J. P. C. Mbagwu
Keyword(s):  
Computational Chemistry ◽  
Molecular Orbital ◽  
Chemical Reactions ◽  
Quantum Physics ◽  
Chemical Reactivity ◽  
Chemical Change ◽  
Molecular Orbitals ◽  
Automatic Data ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Molecular orbitals are vital to giving reasons several chemical reactions occur. Although, Fukui and coworkers were able to propose a postulate which shows that highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is incredibly important in predicting chemical reactions. It should be kept in mind that this postulate could be a rigorous one therefore it requires an awfully serious attention in order to be understood. However, there has been an excellent breakthrough since the introduction of computational chemistry which is mostly used when a mathematical method is fully well built that it is automated for effectuation and intrinsically can predict chemical reactivity. At the cause of this review, we’ve reported on how HOMO and LUMO molecular orbitals may be employed in predicting a chemical change by the utilization of an automatic data processing (ADP) system through the utilization of quantum physics approximations.

scholarly journals From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

2019 ◽  
Author(s):  
Mihai Burai Patrascu ◽  
Joshua Pottel ◽  
Sharon Pinus ◽  
Michelle Bezanson ◽  
Per-Ola Norrby ◽  
...  
Keyword(s):  
Asymmetric Synthesis ◽  
Computational Chemistry ◽  
Asymmetric Catalysis ◽  
Chemical Reactions ◽  
Paradigm Shift ◽  
Chemical Space ◽  
Random Testing ◽  
Library Screening ◽  
Computational Power ◽  
Chemical Matter

The organic chemist’s toolbox is vast with technologies to accelerate the synthesis of novel chemical matter. The field of asymmetric catalysis is one approach to access new areas of chemical space and computational power is today sufficient to assist in this exploration. Unfortunately, existing techniques generally require computational expertise and are therefore under-utilized in synthetic chemistry. We present herein our platform Virtual Chemist that allows bench chemists to predict outcomes of asymmetric chemical reactions ahead of testing in the lab, in just a few clicks. Modular workflows facilitate the simulation of various sets of experiments, including the four realistic scenarios discussed: one-by-one design, library screening, hit optimization, and substrate scope evaluation. Catalyst candidates are screened within hours and the enantioselectivity predictions provide substantial enrichments compared to random testing. The achieved accuracies within ~1 kcal/mol provide new opportunities for computational chemistry in asymmetric catalysis.

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

2019 ◽  
Author(s):  
Mihai Burai Patrascu ◽  
Joshua Pottel ◽  
Sharon Pinus ◽  
Michelle Bezanson ◽  
Per-Ola Norrby ◽  
...  
Keyword(s):  
Asymmetric Synthesis ◽  
Computational Chemistry ◽  
Asymmetric Catalysis ◽  
Chemical Reactions ◽  
Paradigm Shift ◽  
Chemical Space ◽  
Random Testing ◽  
Library Screening ◽  
Computational Power ◽  
Chemical Matter

The organic chemist’s toolbox is vast with technologies to accelerate the synthesis of novel chemical matter. The field of asymmetric catalysis is one approach to access new areas of chemical space and computational power is today sufficient to assist in this exploration. Unfortunately, existing techniques generally require computational expertise and are therefore under-utilized in synthetic chemistry. We present herein our platform Virtual Chemist that allows bench chemists to predict outcomes of asymmetric chemical reactions ahead of testing in the lab, in just a few clicks. Modular workflows facilitate the simulation of various sets of experiments, including the four realistic scenarios discussed: one-by-one design, library screening, hit optimization, and substrate scope evaluation. Catalyst candidates are screened within hours and the enantioselectivity predictions provide substantial enrichments compared to random testing. The achieved accuracies within ~1 kcal/mol provide new opportunities for computational chemistry in asymmetric catalysis.

scholarly journals Initiation and propagation of combustion waves with competitive reactions and water evaporation

2013 ◽  
Vol 469 (2160) ◽  
pp. 20130506 ◽  
Author(s):  
K. J. Hughes ◽  
J. Brindley ◽  
A. C. McIntosh
Keyword(s):  
Water Content ◽  
Chemical Reactions ◽  
Water Solution ◽  
Ambient Pressure ◽  
Computational Modelling ◽  
Water Evaporation ◽  
Endothermic Effect ◽  
Combustion Waves ◽  
Water Fraction ◽  
Wide Range

We use a one-dimensional model to present numerical and analytical results on the propagation of combustion waves, driven by competing exothermic and endothermic chemical reactions in parallel with water evaporation. The research was motivated by the phenomenology of emulsion explosives comprising a mixture of fuel and an ammonium nitrate (AN)–water solution. An extensive programme of computational modelling has covered a range of important physical influences, particularly the water fraction and the ambient pressure, on which the endothermic effect of evaporation is critically dependent. A substantial, and not immediately obvious, influence of the evaporation, through its effect on the temperature, is on the fraction of the AN consumed, respectively, by the competing exo- and endothermic reactions, which are controlled by differing, temperature-sensitive kinetics. Self-sustaining travelling combustion waves are initiated for a wide range of parameter values. They are usually oscillatory, regular for small water content and become highly irregular, sometimes causing extinction for larger water content. The numerics are complemented by a brief theoretical analysis, which throws light on the complex and subtle interplay of the two chemical reactions and the evaporation, expressed in the form of a highly convoluted integral over the whole time and space extent of the process.

Using Computational Chemistry to Understand & Discover Chemical Reactions

Daedalus ◽  
2014 ◽  
Vol 143 (4) ◽  
pp. 49-66 ◽  
Author(s):  
K. N. Houk ◽  
Peng Liu
Keyword(s):  
Computational Chemistry ◽  
Chemical Reactions ◽  
Living Organism ◽  
Time Lapse ◽  
First Century ◽  
Interstellar Space ◽  
Computer Algorithms ◽  
Living Things ◽  
Mathematical Equations ◽  
Time Lapse Video

Chemistry, the “science of matter,” is the investigation of the fabulously complex interchanges of atoms and bonds that happen constantly throughout our universe and within all living things. Computational chemistry is the computer modeling of chemistry using mathematical equations that come from physics. The field was made possible by advances in computer algorithms and computer power and continues to flourish in step with developments in those areas. Computational chemistry can be thought of as both a time-lapse video that slows down processes by a quadrillion-fold and an ultramicroscope that provides a billion-fold magnification. Computational chemists can quantitatively simulate simple chemistry, such as the chemical reactions between molecules in interstellar space. The chemistry inside a living organism is dramatically more complicated and cannot be simulated exactly, but even here computational chemistry enables understanding and leads to discovery of previously unrecognized phenomena. This essay describes how computational chemistry has evolved into a potent force for progress in chemistry in the twenty-first century.

Computational modelling of the enantioselectivity in the asymmetric 1,4-addition reaction catalyzed by a Rh complex of a S-chiral disulfoxide

RSC Advances ◽  
2015 ◽  
Vol 5 (7) ◽  
pp. 5250-5255 ◽  
Author(s):  
You-Gui Li ◽  
Li Li ◽  
Ming-Yue Yang ◽  
Hua-Li Qin ◽  
Eric Assen B. Kantchev
Keyword(s):  
Computational Chemistry ◽  
Addition Reaction ◽  
Computational Modelling ◽  
Catalyst Design ◽  
Chiral Catalysis

Computational chemistry is a powerful tool for understanding chiral catalysis and can also aid future catalyst design.

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