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Skip to content. Search for books, journals or webpages All Pages Books Journals. The current volume in the series, Vibrational Spectra and Structure, is a single topic volume on gas phase structural parameters. The changes in C-N-C angle and the corresponding shift of hydrogen atoms in this mode change the electric polarization of the molecules. Eigenvectors of the vibrational modes of DIPA at DFT calculation show very good agreement with experimental structure both when vdW interactions were included and omitted.

Crystallographic, vibrational modes and optical properties data of α-DIPAB crystal

These hydrogen bonds manifest themselves in the narrow peaks in the vibrational spectra with relatively high intensity. The removal of Br from the crystal results in disappearance of the above modes, while the lower wave number modes appear showing significantly higher rotational mobility of DIPA molecules in the crystal. By analyzing Fig. As can be seen from Fig.

References

The peak value of volume loss, The inset in Fig. Optical transmission measurements can reveal information about the electronic band structure, fundamental optical band gap, and absorption from ionic lattice and molecules [6] , [7] , [8] , [9] , [10]. To obtain high transparency over an extended wavelength range, materials with low lattice resonance and high energy band gaps are required. Dielectric materials usually have large band-gap energy and only high energy light can excite the electronic structure.

However, in the infrared range, the electromagnetic wave energy can excite the molecular vibrations and there can be an intrinsic absorption. The maximum value obtained at the edge of the optical band gap is 1. It is closely related to the absorption function. From Fig.

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This result paves the way for designing optoelectronic devices that work effectively at this value of energy. The main source of disagreement between optical results obtained using GGA and HSE06 hybrid functional is that the hybrid functional is based on screened coulomb potential and converges more rapidly with respect to the number of k-points as compared with GGA method. Density functional theory [11] , [12] calculation of ideal and Br-deficient DIPAB crystal structures were used to calculate vibrational modes of the crystal.

The first author would like to thank Jordan University of Science and Technology for financial and technical support. National Center for Biotechnology Information , U. Journal List Data Brief v.


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Data Brief. Published online Nov Ahmad , a I. Qattan , f and Renat F.

Lattice Dynamics Thermal Expansion

Chris M. Box , Irbid , Jordan Find articles by A. Renat F. Author information Article notes Copyright and License information Disclaimer. Ahmad Alsaad: oj.


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  6. Sabirianov: ude. Associated Data Supplementary Materials Supplementary material. The vibrational modes of DIPAB crystal corresponding to the Bromine deficient samples are calculated and presented using density functional based theory. Both reagents were used without further purification. Upon addition, white precipitate immediately formed.

    Vibrational Spectra and Structure : Optical Spectra and Lattice Dynamics of Molecular Crystals

    The methanol solution was placed in a freezer to recrystallize the product overnight. Open in a separate window. Transparency document. Supplementary material Supplementary material Click here to view. References 1. Room-temperature growth of ferroelectric diisopropylammonium bromide with crown-4 addition.

    Yadav H. Growth and structural and physical properties of diisopropylammonium bromide molecular single crystals. Fabrication of diisopropylammonium bromide aligned microcrystals with in-plane uniaxial polarization. D: Appl.

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    Alsaad Ahmad, Marin Chris M.