Analysis of the structure and vibrational spectra of glucose and fructose
Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the struc- ture and vibrational spectra of d-glucose and d-fructose in their open chain, α-anomer and β-anomer monohydrate forms. The...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Universidade Estadual Paulista
2018-05-01
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| Series: | Eclética Química |
| Online Access: | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/424 |
| _version_ | 1818060975018868736 |
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| author | Medhat Ahmed Ibrahim Mousa Allam Hanan El-Haes Abraham F. Jalbout Aned de Leon |
| author_facet | Medhat Ahmed Ibrahim Mousa Allam Hanan El-Haes Abraham F. Jalbout Aned de Leon |
| author_sort | Medhat Ahmed Ibrahim |
| collection | DOAJ |
| description | Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well
as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the struc-
ture and vibrational spectra of d-glucose and d-fructose in their open chain, α-anomer and β-anomer
monohydrate forms. The calculated data show that both molecules are not linear; ground state and the
number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in
bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study
both the structural and vibrational spectra of glucose and fructose. |
| first_indexed | 2024-12-10T13:40:57Z |
| format | Article |
| id | doaj.art-289f8da48c4449fa8472c0c4cb5d6a7e |
| institution | Directory Open Access Journal |
| issn | 1678-4618 |
| language | English |
| last_indexed | 2024-12-10T13:40:57Z |
| publishDate | 2018-05-01 |
| publisher | Universidade Estadual Paulista |
| record_format | Article |
| series | Eclética Química |
| spelling | doaj.art-289f8da48c4449fa8472c0c4cb5d6a7e2022-12-22T01:46:40ZengUniversidade Estadual PaulistaEclética Química1678-46182018-05-01313152110.26850/1678-4618eqj.v31.3.2006.p15-21424Analysis of the structure and vibrational spectra of glucose and fructoseMedhat Ahmed Ibrahim0Mousa Allam1Hanan El-Haes2Abraham F. Jalbout3Aned de Leon4Spectroscopy Department, National Research Center, NRC., Dokki, Cairo, Egypt.Spectroscopy Department, National Research Center, NRC., Dokki, Cairo, Egypt.Faculty of Women for Arts, Science, and Education, Ain Shams University, Cairo, Egypt.Institute of Chemistry, National Autonomous University of Mexico, Mexico City, MexicoNASA Astrobiology Institute (NAI), Department of Chemistry and Steward Observatory, The University of Arizona, Tucson, AZ 85721 USAMolecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the struc- ture and vibrational spectra of d-glucose and d-fructose in their open chain, α-anomer and β-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state and the number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study both the structural and vibrational spectra of glucose and fructose.https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/424 |
| spellingShingle | Medhat Ahmed Ibrahim Mousa Allam Hanan El-Haes Abraham F. Jalbout Aned de Leon Analysis of the structure and vibrational spectra of glucose and fructose Eclética Química |
| title | Analysis of the structure and vibrational spectra of glucose and fructose |
| title_full | Analysis of the structure and vibrational spectra of glucose and fructose |
| title_fullStr | Analysis of the structure and vibrational spectra of glucose and fructose |
| title_full_unstemmed | Analysis of the structure and vibrational spectra of glucose and fructose |
| title_short | Analysis of the structure and vibrational spectra of glucose and fructose |
| title_sort | analysis of the structure and vibrational spectra of glucose and fructose |
| url | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/424 |
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