14 research outputs found
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
Three
concomitant polymorphs of 3-((4-chlorophenyl)Âimino)Âindolin-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 <i>E</i> 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
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
Three
concomitant polymorphs of 3-((4-chlorophenyl)Âimino)Âindolin-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 <i>E</i> 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
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
Three
concomitant polymorphs of 3-((4-chlorophenyl)Âimino)Âindolin-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 <i>E</i> 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
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
Three
concomitant polymorphs of 3-((4-chlorophenyl)Âimino)Âindolin-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 <i>E</i> 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
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
Three
concomitant polymorphs of 3-((4-chlorophenyl)Âimino)Âindolin-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 <i>E</i> 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
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
Three
concomitant polymorphs of 3-((4-chlorophenyl)Âimino)Âindolin-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 <i>E</i> 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
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
Three
concomitant polymorphs of 3-((4-chlorophenyl)Âimino)Âindolin-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 <i>E</i> 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
Structural and Thermal Diffusivity Analysis of an Organoferroelastic Crystal Showing Scissor-Like Two-Directional Deformation Induced by Uniaxial Compression
A two-directional ferroelastic deformation in organic
crystals
is unprecedented owing to its anisotropic crystal packing, in contrast
to isotropic symmetrical packing in inorganic compounds and polymers.
Thereby, finding and constructing multidirectional ferroelastic deformations
in organic compounds is undoubtedly complex and at once calls for
deep comprehension. Herein, we demonstrate the first example of a
two-directional ferroelastic deformation with a unique scissor-like
movement in single crystals of trans-3-hexenedioic
acid by the application of uniaxial compression stress. A detailed
structural investigation of the mechanical deformation at the macroscopic
and microscopic levels by three distinct force measurement techniques
(including shear and three-point bending test), single crystal X-ray
diffraction techniques, and polarized synchrotron-FTIR microspectroscopy
highlighted that mechanical twinning promoted the deformation. The
presence of two crystallographically equivalent faces and the herringbone
arrangement promoted the two-directional ferroelastic deformation.
In addition, anisotropic heat transfer properties in the parent and
the deformed domains were investigated by thermal diffusivity measurement
on all three axes using microscale temperature-wave analysis (ÎĽ-TWA).
A correlation between the anisotropic structural arrangement and the
difference in thermal diffusivity and mechanical behavior in the two-directional
organoferroelastic deformation could be established. The structural
and molecular level information from this two-directional ferroelastic
deformation would lead to a more profound understanding of the structure–property
relationship in multidirectional deformation in organic crystals
Structural and Thermal Diffusivity Analysis of an Organoferroelastic Crystal Showing Scissor-Like Two-Directional Deformation Induced by Uniaxial Compression
A two-directional ferroelastic deformation in organic
crystals
is unprecedented owing to its anisotropic crystal packing, in contrast
to isotropic symmetrical packing in inorganic compounds and polymers.
Thereby, finding and constructing multidirectional ferroelastic deformations
in organic compounds is undoubtedly complex and at once calls for
deep comprehension. Herein, we demonstrate the first example of a
two-directional ferroelastic deformation with a unique scissor-like
movement in single crystals of trans-3-hexenedioic
acid by the application of uniaxial compression stress. A detailed
structural investigation of the mechanical deformation at the macroscopic
and microscopic levels by three distinct force measurement techniques
(including shear and three-point bending test), single crystal X-ray
diffraction techniques, and polarized synchrotron-FTIR microspectroscopy
highlighted that mechanical twinning promoted the deformation. The
presence of two crystallographically equivalent faces and the herringbone
arrangement promoted the two-directional ferroelastic deformation.
In addition, anisotropic heat transfer properties in the parent and
the deformed domains were investigated by thermal diffusivity measurement
on all three axes using microscale temperature-wave analysis (ÎĽ-TWA).
A correlation between the anisotropic structural arrangement and the
difference in thermal diffusivity and mechanical behavior in the two-directional
organoferroelastic deformation could be established. The structural
and molecular level information from this two-directional ferroelastic
deformation would lead to a more profound understanding of the structure–property
relationship in multidirectional deformation in organic crystals
Structural and Thermal Diffusivity Analysis of an Organoferroelastic Crystal Showing Scissor-Like Two-Directional Deformation Induced by Uniaxial Compression
A two-directional ferroelastic deformation in organic
crystals
is unprecedented owing to its anisotropic crystal packing, in contrast
to isotropic symmetrical packing in inorganic compounds and polymers.
Thereby, finding and constructing multidirectional ferroelastic deformations
in organic compounds is undoubtedly complex and at once calls for
deep comprehension. Herein, we demonstrate the first example of a
two-directional ferroelastic deformation with a unique scissor-like
movement in single crystals of trans-3-hexenedioic
acid by the application of uniaxial compression stress. A detailed
structural investigation of the mechanical deformation at the macroscopic
and microscopic levels by three distinct force measurement techniques
(including shear and three-point bending test), single crystal X-ray
diffraction techniques, and polarized synchrotron-FTIR microspectroscopy
highlighted that mechanical twinning promoted the deformation. The
presence of two crystallographically equivalent faces and the herringbone
arrangement promoted the two-directional ferroelastic deformation.
In addition, anisotropic heat transfer properties in the parent and
the deformed domains were investigated by thermal diffusivity measurement
on all three axes using microscale temperature-wave analysis (ÎĽ-TWA).
A correlation between the anisotropic structural arrangement and the
difference in thermal diffusivity and mechanical behavior in the two-directional
organoferroelastic deformation could be established. The structural
and molecular level information from this two-directional ferroelastic
deformation would lead to a more profound understanding of the structure–property
relationship in multidirectional deformation in organic crystals