In pursuit of the sustainable development of modern society, the role of chemistry in creating new materials has become more critical than ever before. In particular, the exploration of molecular photo- and electronic functions not only offers solutions to current energy and environmental issues, through the development of technologies such as energy-saving light-emitting devices and flexible solar cells, but also drives advances in biology and medicinal science through the progress of fluorescence imaging technologies. Thus, the chemistry of designing sophisticated π-conjugated molecules stands at the heart of functional molecular science. However, the creation of scientifically intriguing π-skeletons does not necessarily lead directly to the development of epoch-making materials. Bridging this gap, transforming novel molecular architectures into functional materials that address real-world societal challenges, remains a major issue in the field.

In this project, we tackle this challenge by focusing on "π-molecular complexity" as a key concept for achieving outstanding molecular functionalities. Through a hierarchical approach, we aim to explore the elements of complexity in a synergistic manner. Specifically, by combining "structural complexity," which generates new classes of molecules, with "state complexity," which brings about exceptional physical properties and responsiveness, we seek to create superb π-conjugated molecules that forge new frontiers in science. Furthermore, by incorporating "functional-field complexity" optimized for these molecules, we will elaborate sophisticated π-electron systems, paving the way toward a diverse array of functional molecular science. By integrating quantum chemical understanding with advanced exploration methodologies, we aspire to establish a new integrated design principle for weaving π-molecular complexity.

A01：Structural complexity

We aim to create unprecedented π-skeletons through diverse approaches, such as harnessing antiaromaticity and non-benzenoid frameworks, introducing novel bonding modes and main-group-based unsaturated bonds, and hybridizing 2D and 3D structures.

A01-1
Creation of advanced π-conjugated molecules based on 2D/3D-hybridization of nanographene

Principal investigator：Akimitsu Narita　/ Okinawa Institute of Science and Technology Graduate University

A01-2
Creation of rigid and advanced π-conjugated molecules based on sp²/sp³ skeleton-hybridization

Principal investigator：Akiko Yagi　/ Nagoya University

A01-3
Synthesis of advanced π-conjugated molecules with a new π-bonding mode

Principal investigator：Takeaki Iwamoto　/ Tohoku University

A01-4
Creation of advanced π-conjugated molecules based on cyclic π-conjugated systems of heavier main group elements

Principal investigator：Takahiro Sasamori　/ University of Tsukuba

A02：State complexity

We aim to realize and control outstanding properties by employing π-molecules bearing charge or spin, precise management of excited states, and reversible control between multiple states utilizing molecular flexibility.

A02-1
Functional stable radicals derived from advanced π-conjugated molecules

Principal investigator：Akihiro Shimizu　/ The University of Osaka

A02-2　
Functional switching controlled by multi-stage redox reaction of advanced π-conjugated molecules

Principal investigator：Yusuke Ishigaki　/ Hokkaido University

A02-3
Triplet engineering of advanced π-conjugated molecules

Principal investigator：Shuzo Hirata　/ The University of Electro-Communications
Co-investigators：Keiki Fukumoto / High Energy Accelerator Research Organization

A02-4
Advanced π-conjugated molecules with environment response for fluorescent imaging

Principal investigator：Shigehiro Yamaguchi　/ Nagoya University

A03：Functional-field complexity

We aim to create novel molecular functions and technologies by optimizing the properties and behaviors of molecules under specific environments, such as device, biological systems, interfaces of multiple materials or phases, and other unique conditions.

A03-1
Advanced π-conjugated molecules: Control of organic-inorganic interface and application to organic electronic devices

Principal investigator：Atsushi Wakamiya　/ Kyoto University

A03-2
Development of advanced π-conjugated molecular polarization systems and their application to actuators and sensors

Principal investigator：Masafumi Yoshio　/ National Institute for Materials Science
Co-investigators：Junko Aimi　/ National Institute for Materials Science

A03-3
Advanced π-conjugated molecular liquids for application in electret materials

Principal investigator：Takashi Nakanishi　/ National Institute for Materials Science

A03-4
The development of functions through the higher-order structures of nanospaces formed by advanced π-conjugated molecules

Principal investigator：Ryotaro Matsuda　/ Nagoya University
Co-investigators：Hiroshi Sato　/ Hiroshima University

A04：Quantum chemical understanding and screening

We aim to systematize insights into advanced π-molecular systems by combining high-precision quantum chemical analysis with in-silico screening of chemical space.

A04-1
In-silico design of advanced π-conjugated molecules integrated with functional field modeling

Principal investigator：Takeshi Yanai　/ Nagoya University
Co-investigators：Jun-ya Hasegawa　/ Hokkaido University

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