Rationalizing Distinct Mechanical Properties of Three
Polymorphs of a Drug Adduct by Nanoindentation and Energy Frameworks
Analysis: Role of Slip Layer Topology and Weak Interactions
Version 2 2018-06-22, 16:23
Version 1 2018-06-20, 12:51
Posted on 2018-06-22 - 16:23
Three
concomitant polymorphs of 3-((4-chlorophenyl)imino)indolin-2-one,
a Schiff’s base, are identified and sorted based on morphology
and mechanical response of their crystals. Form I grows as blocks
and shows brittle fracture, Form II has long needles and shows plastic
bending, and Form III also has long needles and shows elastic bending
under similar qualitative mechanical deformation tests. Furthermore,
the brittle Form I was found to exhibit thermosalient behavior (jumping)
when heated on a hot plate. The distinct mechanical behavior of the
three forms is rationalized by analyzing intermolecular interaction
energies from energy frameworks analysis, slip layer topology, Hirshfeld
surface analysis, and nanoindentation. The quantitative nanoindentation
studies unveiled that Form III has higher elastic modulus and stiffness
than Forms I and II, while the hardness was lowest for the plastic
Form II. Despite high structural similarity in Forms II (plastic)
and III (elastic), the E of elastic Form III was
found to be 3 orders of magnitude higher than that of plastic Form
II crystals, which is attributed to the subtle differences in interaction
energies and slip layer topology in the two cases. Consideration of
slip layer topology and interaction energies from the structures are
very useful for rationalizing mechanical properties, but may not be
always sufficient, and one may also need to know the topology of the
potential energy surface of the slip layers for understanding the
distinct mechanical behavior.
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Raju, K. Bal; Ranjan, Subham; Vishnu, V. S.; Bhattacharya, Manjima; Bhattacharya, Biswajit; Mukhopadhyay, Anoop K.; et al. (2018). Rationalizing Distinct Mechanical Properties of Three
Polymorphs of a Drug Adduct by Nanoindentation and Energy Frameworks
Analysis: Role of Slip Layer Topology and Weak Interactions. ACS Publications. Collection. https://doi.org/10.1021/acs.cgd.8b00261
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AUTHORS (7)
KR
K. Bal Raju
SR
Subham Ranjan
VV
V. S. Vishnu
MB
Manjima Bhattacharya
BB
Biswajit Bhattacharya
AM
Anoop K. Mukhopadhyay
CR
C. Malla Reddy