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dc.contributorFen Edebiyat Fakültesi / Faculty of Letters and Sciences Fizik / Physicstr_TR
dc.contributor.authorAkalın, Elif
dc.contributor.authorAkyüz, Sevim
dc.date.accessioned2018-08-31T13:47:40Z
dc.date.available2018-08-31T13:47:40Z
dc.date.issued2000-02
dc.identifier22tr_TR
dc.identifier22tr_TR
dc.identifier22tr_TR
dc.identifier.urihttps://doi.org/10.1016/S0924-2031(99)00057-0
dc.identifier.urihttps://hdl.handle.net/11413/2586
dc.description.abstractNormal coordinate analysis of the paraphenylenediamine (1,4-diaminobenzene, PPD) molecule has been carried out and complete interpretation of the vibrational spectrum is given for both trans and cis isomers. The reliable force field and electro-optical parameters of PPD have been determined by refinement in order to fit the experimental wavenumbers and intensities of PPD molecule. The initial force field parameters of PPD were refined from the corresponding parameters of aniline molecule. The initial values of bond dipole moments of the molecule were calculated by MINDO/3 method. The combination of the calculated IR spectra of trans and cis isomers of PPD is found to reproduce the experimental IR spectrum of solid PPD, satisfactorily, indicating that PPD exists as a mixture of both conformations.tr_TR
dc.language.isoen_UStr_TR
dc.publisherElseviertr_TR
dc.relationVibrational Spectroscopytr_TR
dc.subjectNormal coordinate analysistr_TR
dc.subjectParaphenylenediaminetr_TR
dc.subjectDiaminobenzenetr_TR
dc.subjectIR spectrumtr_TR
dc.subjectForce field and electro-optical parameterstr_TR
dc.titleTheoretical study of IR spectra of paraphenylenediaminetr_TR
dc.typeArticletr_TR
dc.contributor.authorID46357tr_TR
dc.contributor.authorID10127tr_TR


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