Crystal structure landscapes from combined vibrational spectroscopy and ab initio calculations: 4-(Dimethylamino)benzaldehyde

Ribeiro‐Claro, Paulo J. A.; Vaz, Pedro D.; Nolasco, Mariela M.

doi:10.1016/j.theochem.2009.12.036

Cited by 12 publications

(8 citation statements)

References 28 publications

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“…12 Recently combined spectroscopic (infrared, Raman or terahertz spectroscopy) and quantum chemical approach has been used to study the structure and hydrogen bonding in pharmaceutical cocrystals. [13][14][15] Previously in PiMM approach [16][17][18] the effect of intermolecular interactions on vibrational spectra was evaluated from ab initio calculation for several sets of molecular pairs. Approach used in the present work is different from PiMM as here all the nearby interactions are considered in a single model making the calculation much simpler.…”

Section: Introductionmentioning

confidence: 99%

Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach

et al. 2016

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Section: Introductionmentioning

confidence: 99%

Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach

et al. 2016

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“…42 The description of the vibrational modes was based on the visualization of the atomic displacements. The effects of the intermolecular interactions on the vibrational spectra were evaluated using the PiMM pairwise approach, as described in previous works, [14][15][16] where the most relevant molecular pairs found in the corresponding X-ray structures are considered.…”

Section: Methodsmentioning

confidence: 99%

“…These results for an ''isolated'' ionic pair were consistent with the occurrence of such pairs in a crystal environment. The wavenumber shifts promoted by crystal packing in the IND-SAC cocrystals were evaluated using the PiMM approach, [14][15][16] based on the intermolecular contacts in the dimers and molecular pairs shown in Fig. 9.…”

Section: Computational Analysismentioning

confidence: 99%

“…This methodology is particularly suitable for a vibrational spectroscopic investigation of pharmaceutical polymorphs. [14][15][16] The vibrational spectroscopic techniques match the process measurement requirements of the process analytical technology (PAT) framework. 17 They have already been included in PAT applications to monitor critical pharmaceutical process attributes.…”

Section: Introductionmentioning

confidence: 99%

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Solid-state vibrational spectroscopic investigation of cocrystals and salt of indomethacin

et al. 2012

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Knowledge and control of the solid forms of active pharmaceutical ingredients are important aspects of drug development in the pharmaceutical industry. In this paper, the process of the molecular selfassembly of saccharin cocrystals and the 2-amino-5-methylpyridine salt of indomethacin, in terms of the hydrogen bonding patterns, has been studied in the solid-state using vibrational spectroscopy (Raman and infrared). Interaction patterns in the respective crystalline states were obtained from the single crystal data. The effects of cocrystal and salt formation on the frequencies of the vibrational modes of motion were explained by vibrational spectroscopy and supported by quantum chemical calculations at the density functional theory level, leading to unambiguous assignment of the vibrational spectra of the starting materials and their respective products. Both Raman and infrared spectroscopies were useful, reliable tools for characterizing and distinguishing the indomethacin cocrystals and salt.

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“…The vibrational assignment of IR and Raman spectra of 4DMAB has been reported, based on an empirical force-field normal coordinate analysis [27] and on discrete calculations at the B3LYP/6-31G(d,p) level [15]. A partial assignment was also reported by the authors in an attempt to describe the spectrum of the crystalline samples from the sum of dimer contributions [28].…”

Section: Calculated Vs Experimental Spectramentioning

confidence: 99%

Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study

2022

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The structure and dynamics of crystalline 4-(dimethylamino) benzaldehyde, 4DMAB, are assessed through INS spectroscopy combined with periodic DFT calculations. The excellent agreement between experimental and calculated spectra is the basis for a reliable assignment of INS bands. The external phonon modes of crystalline 4DMAB are quite well described by the simulated spectrum, as well as the modes involving low-frequency molecular vibrations. Crystal field splitting is predicted and observed for the modes assigned to the dimethylamino group. Concerning the torsional motion of methyl groups, four individual bands are identified and assigned to specific methyl groups in the asymmetric unit. The torsional frequencies of the four methyl groups in the asymmetric unit fall in a region of ca. 190 ± 20 cm−1, close to the range of values observed for methyl groups bonding to unsaturated carbon atoms. The hybridization state of the X atom in X-CH3 seems to play a key role in determining the methyl torsional frequency.

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Crystal structure landscapes from combined vibrational spectroscopy and ab initio calculations: 4-(Dimethylamino)benzaldehyde

Cited by 12 publications

References 28 publications

Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach

Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach

Solid-state vibrational spectroscopic investigation of cocrystals and salt of indomethacin

Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study

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