Vibrational normal modes calculation in the crystalline state of methylated monosaccharides: Anomers of the methyl-d-glucopyranoside and methyl-d-xylopyranoside molecules
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- 作者：Ilham Naoual Taleb-Mokhtari ; il_taleb@yahoo.fr" class="auth_mail" title="E-mail the corresponding author ; Abbassia Lazreg ablazreg@yahoo.fr" class="auth_mail" title="E-mail the corresponding author ; Majda Sekkal-Rahal majsekkal@msn.com" class="auth_mail" title="E-mail the corresponding author ; Noreya Bestaoui noreya.bestaoui@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Methyl-α and β- d-glucopyranoside ; Methyl-β-d-xylopyranoside ; IR and Raman spectra ; Vibrational normal modes analysis ; Modified Urey&ndash ; Bradley&ndash ; Shimanouchi force field
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2016
- 出版时间：15 January 2016
- 年：2016
- 卷：153
- 期：Complete
- 页码：363-373
- 全文大小：377 K
文摘
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The normal co-ordinate calculations of anomers of the methyl-d-glucopyranoside and methyl-β-d-xylopyranoside have been performed.
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The theoretical spectra have been obtained after a tedious refinement of the force constants.
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The obtained mUBSFFs of the three molecules are defined in this work as satisfactory indeed, since they reproduce the vibrational spectra.
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It has been observed that PEDs of all the fundamental vibrations are satisfactory and confirm the present assignments.
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The transferability of these obtained force fields to the isotopic derivatives confirms their validity.