Vibrational spectroscopic and computational studies on diisopropylammonium bromide

Sahoo, Shradhanjali; Ravindran, T. R.; Chandra, Sharat; Sarguna, R. M.; Das, B.; Sairam, T.N.; Sivasubramanian, V.; Thirmal, C.; Murugavel, P.

doi:10.1016/j.saa.2017.05.006

Cited by 9 publications

(4 citation statements)

References 20 publications

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“…The use of periodic density functional calculations (periodic DFT) to address the vibrational spectra of molecular crystals is becoming increasingly popular [1][2][3][4][5][6][7][8][9][10][11][12]. In fact, the periodic DFT approach, although originally developed to deal with extended inorganic systems, was found to be highly efficient in predicting the vibrational spectra of molecular crystals [13].…”

Section: Introductionmentioning

confidence: 99%

“…In fact, the periodic DFT approach, although originally developed to deal with extended inorganic systems, was found to be highly efficient in predicting the vibrational spectra of molecular crystals [13]. Periodic methods-available through programs such as VASP [14], CRYSTAL [15,16] and CASTEP [17]-are often used to assist vibrational assignments of infrared and inelastic neutron scattering (INS) spectra of molecular crystals [1,2,[6][7][8][9]18]. Vibrational spectroscopy with neutrons provides information not accessible from the optical techniques (IR and Raman), due to the absence of selection rules.…”

Section: Introductionmentioning

confidence: 99%

“…The intensity of INS bands is proportional to the relative atomic displacements in normal modes [19], which, in turn, are a straightforward result of the computational approach to vibrational frequencies. The ability of periodic calculations to predict INS intensities with high accuracy leads to mostly unambiguous assignments of vibrational modes and, additionally, provides the means to test the validity of the molecular model used [6,20].…”

Section: Introductionmentioning

confidence: 99%

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Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

et al. 2020

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The present work emphasizes the value of periodic density functional theory (DFT) calculations in the assessment of the vibrational spectra of molecular crystals. Periodic calculations provide a nearly one-to-one match between the calculated and observed bands in the inelastic neutron scattering (INS) spectrum of crystalline 4-phenylbenzaldehyde, thus validating their assignment and correcting previous reports based on single molecule calculations. The calculations allow the unambiguous assignment of the phenyl torsional mode at ca. 118–128 cm−1, from which a phenyl torsional barrier of ca. 4000 cm−1 is derived, and the identification of the collective mode involving the antitranslational motion of CH···O bonded pairs, a hallmark vibrational mode of systems where C-H···O contacts are an important feature.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

et al. 2020

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“…To investigate the interaction of the organic layer and its interplay with the inorganic sub lattice layer, we performed in situ Raman spectroscopy experiment to obtain direct information about the changes in the cations and anions under compression. The external mode region (10−250 cm −1 ) gives insight about structural stability, 99 and the spectra in this region were resolved into their components by the fitting program in the WiRE 3.2 (Renishaw plc, UK) software (Figure 8). The fitting program was permitted to vary the positions, widths, and the intensities of the individual peaks to arrive at a suitable fit to the spectrum.…”

Section: Resultsmentioning

confidence: 99%

High-Pressure Structural Phase Transformation of Ferroelectric Bis-benzylammonium Lead Tetrachloride Studied by Raman Spectroscopy and X-ray Diffraction

et al. 2021

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Hybrid organic−inorganic 2-D perovskite bis-benzylammonium lead tetrachloride (BALC) is a room-temperature ferroelectric semiconductor. A structural phase transformation from the ambient Cmc2 1 structure is evident at 1.8 GPa from the Raman spectra, and this is confirmed by our high-pressure Xray diffraction studies that point to a centrosymmetric structure Cmcm at 1.7 GPa. The ambient phase is recoverable on decompression. Using density functional theory calculations, we have studied the intermolecular and intramolecular vibrations to get an idea of the structural changes as a function of pressure. The high-pressure transition is identified to be due to a distortion in the PbCl 6 octahedra and a conformation change in the molecule. There are several discontinuities, broadening, and splitting of the Raman bands, corresponding to NH 3 units above 1.8 GPa that point to rearrangements in the hydrogen bond network in the new phase. The ambient structure shows anisotropic compressibility, with a bulk modulus of 14.5 ± 0.33 GPa. As the new phase is a centrosymmetric structure, BALC is expected to lose its ferroelectricity above ∼1.8 GPa.

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Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations

Ribeiro‐Claro

Vaz

Nolasco

et al. 2019

Chemical Physics Letters

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Vibrational spectroscopic and computational studies on diisopropylammonium bromide

Cited by 9 publications

References 20 publications

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

High-Pressure Structural Phase Transformation of Ferroelectric Bis-benzylammonium Lead Tetrachloride Studied by Raman Spectroscopy and X-ray Diffraction

Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations

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