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Abstract
Many chemical
phenomena are ultimately due to energy balances between atoms. In order to
reach firm and clear conclusions one needs a reliable energy decomposition
analysis (EDA). The Interacting Quantum Atoms (IQA) energy partitioning method is one of the most
recent EDA methods. IQA is a topological energy partitioning that generates
well-defined intra- and interatomic contributions, of steric, electrostatic or
covalent (exchange) character. IQA has a minimal and powerful architecture and
does not suffer from a number of conceptual and practical problems that plague the more traditional non-topological EDAs
(Chem.
Soc. Rev., 44 (2015) 3177).
For the first time,
our manuscript reports on a protocol for using the IQA to understand polymorphism,
which we apply to the three polymorphs of succinic acid (SA), including the
unusual polymorph that
was recently discovered serendipitously (CrystEngComm, 20 (2018) 3971). The many intra- and interatomic energy terms from the EDA scheme are processed using
a new technique that we developed called the Relative Energy Gradient (REG)
method, which clearly identifies the atoms and corresponding energetic terms
that govern the behaviour of the total system, in a minimal and unbiased way.
Supplementary materials
Title
succ REG SI
Description
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