Vibrational Spectroscopy of Xanthoxyline Crystals and DFT Calculations

Teixeira, Alexandre Magno Rodrigues; Santos, Hélcio Silva dos; Albuquerque, Maria Rose Jane R.; Bandeira, Paulo Nogueira; Rodrigues, A. S.; Silva, C. B.; Gusmão, G.O.M.; Freire, Paulo; Bento, R.R.F.

doi:10.1007/s13538-012-0075-0

Cited by 7 publications

(4 citation statements)

References 16 publications

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“…Experimental data correspond to solid phase while theoretical calculations belong to gaseous phase [22]. DFT calculations are usually performed on a single molecule in the unit cell [27]. DFT calculations for compound 1 were carried out by using the GAUSSIAN-03 program [18,21,22].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Altaf

Shahzad

Gul

et al. 2015

Journal of Chemistry

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1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α=γ= 90 andβ ≠90) structure with the space group P21/c. The unit cell dimensions area= 11.5131 (4) Å,b= 9.2355 (3) Å,c= 11.3093 (5) Å,α= 90°,β= 99.569° (2),γ= 90°,V= 1185.78 (8) Å3, andZ= 4. The crystal packing is stabilized by intermolecular (N–H⋯S) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

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Section: Resultsmentioning

confidence: 99%

Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Altaf

Shahzad

Gul

et al. 2015

Journal of Chemistry

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“…Therefore, we performed the DFT calculations and studied different properties for the studied compound such as HOMO-LUMO analysis, reactivity, global hardness, and optimized structure etc. DFT calculations were generally accomplished on a single unit cell of the molecule [ 20 ]. The geometry of Compound 1 with appropriate orientation and spatial arrangement was optimized by using B3LYP-631G (p) and 6-311 + G(d,p)/wB97XD basis sets [ 21 ].…”

Section: Resultsmentioning

confidence: 99%

“…The crystallographic data were used in the DFT calculations of 1 by means of two models of theory; “B3LYP-631G (p) and 6-311 + G(d,p)/wB97XD” [ 20 , 26 , 29 ]. Furthermore, the same methods were applied in obtaining other related information including HOMO-LUMO energy gap, optimized geometries, electron affinity, electrophilicity, ionization potential, and global hardness [ 30 ].…”

Section: Methodsmentioning

confidence: 99%

In Vitro and In Silico Investigation of Diterpenoid Alkaloids Isolated from Delphinium chitralense

Ahmad

Almehmadi

et al. 2022

Molecules

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This study reports the isolation of three new C20 diterpenoid alkaloids, Chitralinine A–C (1–3) from the aerial parts of Delphinium chitralense. Their structures were established on the basis of latest spectral techniques and single crystal X-rays crystallographic studies of chitralinine A described basic skeleton of these compounds. All the isolated Compounds (1–3) showed strong, competitive type inhibition against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) in comparison to standard allanzanthane and galanthamine however, chitralinine-C remained the most potent with IC50 value of 11.64 ± 0.08 μM against AChE, and 24.31 ± 0.33 μM against BChE, respectively. The molecular docking reflected a binding free energy of −16.400 K Cal-mol−1 for chitralinine-C, having strong interactions with active site residues, TYR334, ASP72, SER122, and SER200. The overall findings suggest that these new diterpenoid alkaloids could serve as lead drugs against dementia-related diseases including Alzheimer’s disease.

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“…Figure 6 Future temperature-dependent x-ray diffraction work is expected to improve our understanding of this set of phase transitions. In addition to experimental research, computational techniques, such as Density-Functional Theory calculations [29] may also help elucidate the problem, since they may provide a more precise description of the normal modes for the material investigated in this paper.…”

Section: Introductionmentioning

confidence: 99%

Low-Temperature Raman Spectra of l-Histidine Crystals

et al. 2013

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We present a Raman spectroscopy investigation of the vibrational properties of L-histidine crystals at low temperatures. The temperature dependence of the spectra show discontinuities at 165 K, which we identify with modifications in the bonds associated to both the NH 3 + and CO 2 -motifs indicative of a conformational phase transition that changes the intermolecular bonds. Additional evidence of such a phase transition was provided by differential scanning calorimetry measurements, which identified an enthalpic anomaly at ~165 K.

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Vibrational Spectroscopy of Xanthoxyline Crystals and DFT Calculations

Abstract: How to citeComplete issue More information about this article Journal's homepage in redalyc.org Scientific Information System Network of Scientific Journals from Latin America, the Caribbean, Spain and Portugal Non-profit academic project, developed under the open access initiative

Cited by 7 publications

References 16 publications

Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

In Vitro and In Silico Investigation of Diterpenoid Alkaloids Isolated from Delphinium chitralense

Low-Temperature Raman Spectra of l-Histidine Crystals

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