Molecular basis for the mechanical response of sulfa drug crystals
Comprehension of the nanomechanical response of crystalline materials requires the understanding of the elastic and plastic deformation mechanisms in terms of the underlying crystal structures. Nanoindentation data were combined with structural and computational inputs to derive a molecular-level un...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2021
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| Online Access: | https://hdl.handle.net/10356/150655 |
| _version_ | 1811676543250857984 |
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| author | SeethaLekshmi, Sunil Kiran, Mangalampalli S. R. N. Ramamurty, Upadrasta Varughese, Sunil |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering SeethaLekshmi, Sunil Kiran, Mangalampalli S. R. N. Ramamurty, Upadrasta Varughese, Sunil |
| author_sort | SeethaLekshmi, Sunil |
| collection | NTU |
| description | Comprehension of the nanomechanical response of crystalline materials requires the understanding of the elastic and plastic deformation mechanisms in terms of the underlying crystal structures. Nanoindentation data were combined with structural and computational inputs to derive a molecular-level understanding of the nanomechanical response in eight prototypical sulfa drug molecular crystals. The magnitude of the modulus, E, was strongly connected to the non-covalent bond features, that is, the bond strength, the relative orientation with the measured crystal facet and their disposition in the crystal lattice. Additional features derived from the current study are the following. Firstly, robust synthons well isolated by weak and dispersive interactions reduce the material stiffness; in contrast, the interweaving of interactions with diverse energetics fortifies the crystal packing. Secondly, mere observation of layered structures with orthogonal distribution of strong and weak interactions is a prerequisite, but inadequate, to attain higher plasticity. Thirdly, interlocked molecular arrangements prevent long-range sliding of molecular planes and, hence, lead to enhanced E values. In a broader perspective, the observations are remarkable in deriving a molecular basis of the mechanical properties of crystalline solids, which can be exploited through crystal engineering for the purposeful design of materials with specific properties. |
| first_indexed | 2024-10-01T02:23:08Z |
| format | Journal Article |
| id | ntu-10356/150655 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T02:23:08Z |
| publishDate | 2021 |
| record_format | dspace |
| spelling | ntu-10356/1506552021-06-07T09:42:23Z Molecular basis for the mechanical response of sulfa drug crystals SeethaLekshmi, Sunil Kiran, Mangalampalli S. R. N. Ramamurty, Upadrasta Varughese, Sunil School of Mechanical and Aerospace Engineering Science::Chemistry Bond-spring Analogy Crystal Engineering Comprehension of the nanomechanical response of crystalline materials requires the understanding of the elastic and plastic deformation mechanisms in terms of the underlying crystal structures. Nanoindentation data were combined with structural and computational inputs to derive a molecular-level understanding of the nanomechanical response in eight prototypical sulfa drug molecular crystals. The magnitude of the modulus, E, was strongly connected to the non-covalent bond features, that is, the bond strength, the relative orientation with the measured crystal facet and their disposition in the crystal lattice. Additional features derived from the current study are the following. Firstly, robust synthons well isolated by weak and dispersive interactions reduce the material stiffness; in contrast, the interweaving of interactions with diverse energetics fortifies the crystal packing. Secondly, mere observation of layered structures with orthogonal distribution of strong and weak interactions is a prerequisite, but inadequate, to attain higher plasticity. Thirdly, interlocked molecular arrangements prevent long-range sliding of molecular planes and, hence, lead to enhanced E values. In a broader perspective, the observations are remarkable in deriving a molecular basis of the mechanical properties of crystalline solids, which can be exploited through crystal engineering for the purposeful design of materials with specific properties. 2021-06-07T09:42:23Z 2021-06-07T09:42:23Z 2019 Journal Article SeethaLekshmi, S., Kiran, M. S. R. N., Ramamurty, U. & Varughese, S. (2019). Molecular basis for the mechanical response of sulfa drug crystals. Chemistry - A European Journal, 25(2), 526-537. https://dx.doi.org/10.1002/chem.201803987 0947-6539 0000-0002-4518-9420 0000-0002-0917-6497 0000-0003-0712-915X https://hdl.handle.net/10356/150655 10.1002/chem.201803987 30276924 2-s2.0-85058318138 2 25 526 537 en Chemistry - A European Journal © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. All rights reserved. |
| spellingShingle | Science::Chemistry Bond-spring Analogy Crystal Engineering SeethaLekshmi, Sunil Kiran, Mangalampalli S. R. N. Ramamurty, Upadrasta Varughese, Sunil Molecular basis for the mechanical response of sulfa drug crystals |
| title | Molecular basis for the mechanical response of sulfa drug crystals |
| title_full | Molecular basis for the mechanical response of sulfa drug crystals |
| title_fullStr | Molecular basis for the mechanical response of sulfa drug crystals |
| title_full_unstemmed | Molecular basis for the mechanical response of sulfa drug crystals |
| title_short | Molecular basis for the mechanical response of sulfa drug crystals |
| title_sort | molecular basis for the mechanical response of sulfa drug crystals |
| topic | Science::Chemistry Bond-spring Analogy Crystal Engineering |
| url | https://hdl.handle.net/10356/150655 |
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