Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp210123q
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dc.titleCalculation of infrared/raman spectra and dielectric properties of various crystalline poly(lactic acid)s by density functional perturbation theory (DFPT) method
dc.contributor.authorLin, T.
dc.contributor.authorLiu, X.-Y.
dc.contributor.authorHe, C.
dc.date.accessioned2014-10-07T09:47:58Z
dc.date.available2014-10-07T09:47:58Z
dc.date.issued2012-02-09
dc.identifier.citationLin, T., Liu, X.-Y., He, C. (2012-02-09). Calculation of infrared/raman spectra and dielectric properties of various crystalline poly(lactic acid)s by density functional perturbation theory (DFPT) method. Journal of Physical Chemistry B 116 (5) : 1524-1535. ScholarBank@NUS Repository. https://doi.org/10.1021/jp210123q
dc.identifier.issn15206106
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/86205
dc.description.abstractWe calculated infrared (IR) and Raman spectra of poly(lactic acid) (PLA) polymorphs by employing density functional perturbation theory (DFPT) and a plane wavebasis set. Significant different characteristics are found in the calculated spectra of poly(l-lactic acid) (PLLA) α-form and PLLA/poly(d-lactic acid) (PDLA) stereocomplex (sc) form. Particularly in the carbonyl stretching region, there is only one sharp peak in the sc-form while there are five peaks in the PLLA α-form. A low wavenumber (65 cm -1) vibration band of α-PLLA observed in a previous terahertz time-domain spectroscopy study was reproduced in the calculated solid-state PLLA spectra. This band could not be obtained by using DFT (B3LYP/6-31G*) simulation on a single PLA oligomer chain and had been attributed to lattice vibrations in the crystal. The permittivity and polarizability tensors of PLA single crystals were also obtained using the DFPT method and were found to be anisotropic. © 2012 American Chemical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1021/jp210123q
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentMATERIALS SCIENCE AND ENGINEERING
dc.contributor.departmentPHYSICS
dc.description.doi10.1021/jp210123q
dc.description.sourcetitleJournal of Physical Chemistry B
dc.description.volume116
dc.description.issue5
dc.description.page1524-1535
dc.description.codenJPCBF
dc.identifier.isiut000299985200007
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