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2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research

submitted on 24.02.2021, 07:21 and posted on 24.02.2021, 12:09 by Hao Su, Xuepeng Zhang, Guoqing Zhang
The molecular orbital (MO) theory is an indispensable model to describe the interaction between two molecular species, particularly during chemical bond formation. Here we show that by plotting the energy difference (EDA) of the HOMO of an electron donor and the LUMO of an acceptor against their overlap integral (SDA), many similar types of bimolecular interactions tend to be clustered near one another on the 2D map. Interestingly, in one of the six arbitrarily divided sections designated as “B2”, the interacting molecular pairs appear to present a type of interaction as a “hybrid” between chemical reaction and radical pair formation, a lesser explored area of research. We propose that such interactions could be crucial for the development of materials with unique optical, magnetic, and catalytic properties from purely organic molecules.


the National Key R&D Program of China (2017YFA0303500 to G. Z. and Y. L.)

the National Natural Science Foundation of China (21975238 to G. Z.)


Email Address of Submitting Author


University of Science and Technology of China



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest