Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
Studies on the solid-state structure of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) were conducted using magic-angle spinning (13)C, (15)N and (1)H NMR spectroscopy, together with first-principles computations of NMR shielding (including use of a program that takes explicit account of the tr...
| Main Authors: | , , , , , , |
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| Format: | Journal article |
| Jezik: | English |
| Izdano: |
2006
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| _version_ | 1826294958754103296 |
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| author | Harris, R Ghi, P Hammond, R Ma, C Roberts, K Yates, JR Pickard, C |
| author_facet | Harris, R Ghi, P Hammond, R Ma, C Roberts, K Yates, JR Pickard, C |
| author_sort | Harris, R |
| collection | OXFORD |
| description | Studies on the solid-state structure of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) were conducted using magic-angle spinning (13)C, (15)N and (1)H NMR spectroscopy, together with first-principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on (13)C chemical shifts of side-chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space-search methodology for elucidation of trial crystallographic structures from powder XRD. |
| first_indexed | 2024-03-07T03:53:43Z |
| format | Journal article |
| id | oxford-uuid:c225f8d8-5492-4dd9-8670-75bd43a7a0ac |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T03:53:43Z |
| publishDate | 2006 |
| record_format | dspace |
| spelling | oxford-uuid:c225f8d8-5492-4dd9-8670-75bd43a7a0ac2022-03-27T06:06:49ZSolid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:c225f8d8-5492-4dd9-8670-75bd43a7a0acEnglishSymplectic Elements at Oxford2006Harris, RGhi, PHammond, RMa, CRoberts, KYates, JRPickard, CStudies on the solid-state structure of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) were conducted using magic-angle spinning (13)C, (15)N and (1)H NMR spectroscopy, together with first-principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on (13)C chemical shifts of side-chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space-search methodology for elucidation of trial crystallographic structures from powder XRD. |
| spellingShingle | Harris, R Ghi, P Hammond, R Ma, C Roberts, K Yates, JR Pickard, C Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide. |
| title | Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide. |
| title_full | Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide. |
| title_fullStr | Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide. |
| title_full_unstemmed | Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide. |
| title_short | Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide. |
| title_sort | solid state nmr and computational studies of 4 methyl 2 nitroacetanilide |
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