The
Helping you react with chemical reactions

Issue4

June
2021

What is estimatinga chemicalreaction?

What is estimatinga chemical reaction?
We have learned what a chemical reaction is, chemical reactions around us,
and the use of information science. In ICReDD, we estimate the energy
required for chemical reactions using computational science, and to designand develop new chemical reactions. In this issue, let's learn what it is toestimate a chemical reaction.

Level1

What is a chemical reaction?

We have learned that a chemicalreaction changes the structure ofmolecules by cleaving and bonding,just as methane and oxygen react toform carbon dioxide and water.
However, actual chemical reactions
are very complicated. To change thestructure of molecules that exist
stably at ordinary temperature andpressure by reacting with each other,energy from outside such as heat,pressure, and light, or catalysts areorequired. In addition, it is not easy to
study the detailed reaction pathways,,such as which part of the molecule isfirst cleaved and how it bonds withwhich atom or molecule.

Level

3

Estimating the energy
onof a reaction

Quantum chemistry is tounderstand the behavior ofatoms and molecules withequations based on the electron
distribution and coordinates ofatoms. With the rapid
advancement of computer, it
has become possible tocalculate complex equations of
their electron distribution, andto analyze and predict thestructure and physicalproperties of molecules. If we
can find the pathway with thelowest energy from the starting
material to the desired product,that will often be the actual
reaction pathway.

Level2The energy of a molecule

Activation

In a stable molecule,the distance between atoms iskept constant. If it is increased,
an attractive force works tobond the atoms. If it is shorter
than this distance, repulsion
occurs. The forces between theatoms are balanced within themolecule. To change thestructure of a molecule, thebonds between atoms have to
be cleaved. In other words, itis necessary to pass through ahigh-energy state.

QuizQuantum chemistry is
the understanding of
the behavior of atoms
and molecules by _____.
Send us your answer!

Level

4

Artiﬁcial force induced

1) intuition
2) equation
3) model4) experiment

reaction method

The Artificial Force Induced
Reaction (AFIR) method
estimates the energy
required for a reaction bypulling bonds in a molecule
to cleave them, or by pushingatoms or molecules to bondthem. In this way, several
new stable structures can be
estimated from the starting
structure. At ICReDD, we use
this method to design anddevelop new chemical
reactions.

Challenge
Send us if you find an
equation that helps you
understand chemicalbonding.

Share your answer
on social media!

#ReactWithUs@ICReDDconnectNEWSNew Researchers
Wang Lei
Development of new cancer stemcell therapies and innovative
regenerative medicine using
biomaterials

Ammathnadu Sudhakar,
Amrutha

Kilingaru Ishwara,
Shivakumar

Prediction of innovative chemical
reactions by combination of AFIRand combinatorial optimization

Investigation of structural, physicaland functional properties ofaliphatic polyketones a.k.a.
carbonyl ropes

Selected Publications

Symposia ( invited and more)(out of 29 papers from February 2020 to April 2021)
・3rd ICReDD International Symposium( S. Maeda, H. Ito, T. Taketsugu, J. P. Gong, A. Varnek)

・Open Lecture for Citizen by the Cancer Professional Development Plan and Faculty of Medicine, Hokkaido University( S. Tanaka)・Joint Symposium of Engineering & Information Science &WPI-ICReDD in Hokkaido University(T. Mita, K. Kubota, I. Takigawa, A. Lyalin)

Rapid Reprogramming ofTumour Cells into Cancer
Stem Cells on Double-Network
Hydrogels

Combined Graph/Relational
Database Management System
for Calculated Chemical
Reaction Pathway Data

Tackling Solubility Issues in
Organic Synthesis: Solid-State
Cross-Coupling of Insoluble
Aryl Halides(M. Tsuda, L. Wang, J. P. Gong, S. Tanaka)(T. Gimadiev, S. Maeda, P. Sidorov,A. Varnek)(K. Kubota, H. Ito)

DOI: 10.1038/s41551-021-00692-2

・Organic Chemistry -the next generation- (Y. Shimizu)

DOI: 10.1021/acs.jcim.0c01280

DOI: 10.1021/jacs.1c00906

・Symposium on Theoretical Chemistry, Japan (Y. Harabuchi)
・Chemical Record Lecture 2021 by CSJ and Wiley-VCH (B. List)

AwardsOutreach

・The 33rd Award of the Society of Rubber Science and Technology, Japan ( J. P. Gong)

・Monthly news postcards

・The Rare Earth Society of Japan Award (Shiokawa Award) ( Y. Hasegawa)・Quarterly news poster The CATALYST
3rd issue

・Awards for Science and Technology (Research Category) of the Commendationfor Science and Technology by MEXT ( M. Sawamura)・The Young Scientists’ Award of the Commendation for Science and Technology byMEXT ( T. Nakajima)

React With Us!
To stay up to datewith what’s happening at ICReDD,
follow us on our social media channels:@ICReDDconnect

Researcher Profile

Tsuyos hi
M i taTsuyoshi Mita is developing new
chemical reactions based onquantum chemical calculations.
His group recently achieved
α,α-diﬂuoroglycine synthesis andits application guided by theArtiﬁcial Force Induced Reaction(AFIR) Method(Chem. Sci. 2020, 11, 7569 & Chem. Eur. J.
2021, DOI: 10.1002/chem.202100812).

Short biography
Specially Appointed Associate Professor at
Institute for Chemical Reaction Design andDiscovery (WPI-ICReDD), Hokkaido
University.
Ph.D. from the University of Tokyo in 2007.
Postdoctoral fellow at Department ofChemistry & Chemical Biology, Harvard
University in 2007-2009. AssistantProfessor at Faculty of PharmaceuticalSciences, Hokkaido University in
2009-2019. Current position since 2019.
Project Associate Professor in organic
synthesis group of “MAEDA Artificial
Intelligence in Chemical Reaction Designand Discovery Project (JST, ERATO)” since2019.
His current interest is in the areas ofsynthetic organic chemistry, organometallic chemistry, medicinal chemistry, andcomputational chemistry.

About ICReDD
The development of new chemical reactions is intrinsically entangledwith the prosperity of humanity and the preservation of the environment. A
recent example of such transformative chemical reactions with profound
impact is cross-coupling reactions, the discovery of which was awarded
with the 2010 Nobel Prize in Chemistry. These reactions are used toproduce approximately 20% of all medicinal reagents, and almost all liquid
crystalline and organic electroluminescent materials. The industrial use of
these chemical reactions contributes ~60 trillion yen per annum to theglobal economy. The development of new chemical reactions thus significantly affects the evolution of society.
ICReDD is the Institute for Chemical Reaction Design and Discovery, aWPI center at Hokkaido University where researchers from different
disciplines combine their strengths to take full control over chemicalreactions. The institute was born out of the realization that the purposefuldesign of chemical reactions requires cross-sectional collaborations atevery step. Working on such a fundamental natural process, quantum-chemical computations, information technology, modern experimental techniques, and the development of advanced materials can no longer
be separate fields if we want to achieve significant breakthroughs. Rather,
they have to become part of a diverse toolbox for truly integrated
research.

The Catalyst is inspired by catalysts used in chemistry to bring molecules
together, to reduce reaction barriers, and to activate molecules—to make reactions
happen faster. In this spirit, this poster series should enable its readers to make theconnection between chemical reactions and the wellbeing of our society, and to look at
the world in a new way, seeing how chemical reactions and chemistry shape the world
around them. And if we can take this opportunity to introduce ourselves, too, this may
also catalyze new friendships and opportunities. #ReactWithUs

Published in June 2021
Published by theInstitute for Chemical Reaction Design and Discovery (WPI-ICReDD)
Hokkaido University
North 21, West 10, Kita Ward, Sapporo, Hokkaido, 001-0021 Japan
Telephone: + 81-11-706 -9646 (Public Relations)
Email address: public_relations@icredd.hokudai.ac.jp

https://www.icredd.hokudai.ac.jp/
Social media: @ICReDDconnect