Methylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniques
Methylzinc tetrahydroborate vapour, as shown by its mass and infrared spectra, consists of an equilibrium mixture of monomeric and dimeric species; the proportion of the timer increases as the temperature is raised from 243 to 268 K (at pressures < 10-1 Torr). Consistent with the results of D...
| Main Authors: | , , , , |
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| Formato: | Journal article |
| Idioma: | English |
| Publicado em: |
1998
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| _version_ | 1826277402747076608 |
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| author | Aldridge, S Downs, A Hofmann, M Pulham, C Schleyer, P |
| author_facet | Aldridge, S Downs, A Hofmann, M Pulham, C Schleyer, P |
| author_sort | Aldridge, S |
| collection | OXFORD |
| description | Methylzinc tetrahydroborate vapour, as shown by its mass and infrared spectra, consists of an equilibrium mixture of monomeric and dimeric species; the proportion of the timer increases as the temperature is raised from 243 to 268 K (at pressures < 10-1 Torr). Consistent with the results of Density Functional Theory (DFT) calculations, the pattern of infrared bands of the matrix-isolated monomer points to a bidentate BH4 group and a tri-coordinate zinc centre. Close agreement between computed and experimentally determined infrared frequencies adds credence to the calculated structural parameters. The nature of the dimer is less certain. The spectroscopic results are consistent with a cyclic structure of the type MeZn(μ2,η2-HB4)2ZnMe; the minimum energy DFT structure features C(2v) symmetry and a puckered eight-membered Zn(μ-H)B(H)2(μ-H)Zn(μ-H)B(H)2(μ-H) ring. |
| first_indexed | 2024-03-06T23:28:22Z |
| format | Journal article |
| id | oxford-uuid:6b30ecec-a31f-4265-a2a5-66437c4a1746 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:28:22Z |
| publishDate | 1998 |
| record_format | dspace |
| spelling | oxford-uuid:6b30ecec-a31f-4265-a2a5-66437c4a17462022-03-26T19:02:08ZMethylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniquesJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6b30ecec-a31f-4265-a2a5-66437c4a1746EnglishSymplectic Elements at Oxford1998Aldridge, SDowns, AHofmann, MPulham, CSchleyer, PMethylzinc tetrahydroborate vapour, as shown by its mass and infrared spectra, consists of an equilibrium mixture of monomeric and dimeric species; the proportion of the timer increases as the temperature is raised from 243 to 268 K (at pressures < 10-1 Torr). Consistent with the results of Density Functional Theory (DFT) calculations, the pattern of infrared bands of the matrix-isolated monomer points to a bidentate BH4 group and a tri-coordinate zinc centre. Close agreement between computed and experimentally determined infrared frequencies adds credence to the calculated structural parameters. The nature of the dimer is less certain. The spectroscopic results are consistent with a cyclic structure of the type MeZn(μ2,η2-HB4)2ZnMe; the minimum energy DFT structure features C(2v) symmetry and a puckered eight-membered Zn(μ-H)B(H)2(μ-H)Zn(μ-H)B(H)2(μ-H) ring. |
| spellingShingle | Aldridge, S Downs, A Hofmann, M Pulham, C Schleyer, P Methylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniques |
| title | Methylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniques |
| title_full | Methylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniques |
| title_fullStr | Methylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniques |
| title_full_unstemmed | Methylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniques |
| title_short | Methylzinc tetrahydroborate: investigation of the vapour phase by spectroscopic and quantum chemical techniques |
| title_sort | methylzinc tetrahydroborate investigation of the vapour phase by spectroscopic and quantum chemical techniques |
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