An experimental and theoretical study of l-tryptophan in an aqueous solution, combining two-layered ONIOM and SCRF calculations

Structure of dimethylphenyl betaine hydrochloride studied by X-ray diffraction, DFT calculation, NMR and FTIR spectra

“…The overestimation of the computed wavenumbers is quite systematic and can be corrected by applying appropriate scaling factors or scaling equations [23][24][25][26][27][28][29][30][31][32][33][34][35]. In as recommended by Alcolea Palafox [28], was used to obtain the predicted frequencies, which are listed as m scaleq in Table 4.…”

“…The vibrational band assignments of 3 and 3a were made using Gauss-View molecular visualization program [36] and data from Refs. [33,34].…”

Synthesis of pH sensitive gold nanoparticles for potential application in radiosensitization

“…The presence of oxidized Trp species on the GNP surface was confirmed from Fourier Transform Infrared Spectroscopic (FTIR) studies of the oxidized Trp stabilized GNP conjugates. Comparing the observed peaks in Trp [40] with that in the oxidized species shows that NH 2 (ν sym ) at 3400 cm − 1 is suppressed, aromatic CH (ν sym ) from 3003 to 2353 cm −1 is also suppressed and COO − peaks at 1571 and 1408 cm −1 are retained, as shown in Fig. 4.…”

A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives

“…The broad and intense band in the IR spectrum of (2-OH) centred at 3350 cm −1 and predicted in aqueous solution at 3523 cm −1 , is assigned to the O-H stretching as observed in compounds containing this group [34] [41]- [44]. The OH in plane deformation mode is assigned to the strong band at 1225 cm −1 while the corresponding out-of-plane deformation mode is associated to the band at 495 cm −1 .…”