The dynamics of the hydrogen bond network of isotopically substituted liquid water are investigated with a new ultrafast nonlinear vibrational spectroscopy, three-dimensional infrared spectroscopy (3D-IR). The 3D-IR spectroscopy is sensitive to three-point frequency fluctuation correlation functions, and the measurements reveal heterogeneous structural relaxation dynamics. We interpret these re...

The vibrational spectra have been investigated for revealing the comprehensive structure of diferrocenyl-oligothienylene-vinylene complex, stimulated by the excellent experimental reports [group of Casado J. Am. Chem. Soc. 2012, 134, 12, 5675]. The IR and Raman spectra were simulated. It is found that the change of charge distribution and bond length are associated with the variation in the fre...

We have refined vibrational force fields for polypeptides that permit excellent reproduction of the normal mode frequencies of such molecules. This is demonstrated in the present study, in which 80 IR and Raman bands of crystalline triglycine between 1800 and 200 cm-’ are reproduced with an average error of 6 cm-‘. A deuterated sample is shown by normal mode analysis to have remained protonated...

The title compounds, rabdosinate and rabdosin B, were isolated from the leaves of Isodon japonica, and characterized by IR-NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO-13C) chemical shift values of the title compounds have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set. In addition, obtained results were relat...

The mid-infrared (mid-IR) region, covering the electromagnetic spectrum from about 2.5 to 25 ┤m wavelength, is of unique interest for many applications, especially for molecular spectroscopy, because the vibrational frequencies of almost all target molecules and hydrocarbons are in this spectral region, such as NO, NO2, CO, CO2, HF, and CH4. The specific application areas for molecular spectros...

the spectroscopic properties of the 2,2,6,6-tetramethyl-piperidine-1-oxyl (tempo) radicalderivatives of the fullerene (c60) were theoretically investigated. the ground state optimizedstructures of the radical adducts of the fullerene were calculated by using dft (b3lyp) with 6-31g(d) level. it was concluded that a 6-6 ring junction of c60 moiety generally covalently links to thepiperidine ring ...

A study of the effects of the interactions with amino acids on the vibrational spectra of Keggin heteropolyanions (Na(n)H(3-)n[XM(12)O(40)](n-); n = 0,1,2,3; X = P(V), Si(IV), M = W(VI), Mo(VI)) has been performed. Interactions occurred for all of the studied compounds leading to changes and splits in the stretching frequencies. Depending on the amino acid type, the IR bands for interbridge str...

The vibrational frequencies for the fundamental modes and the energies of low lying states of alanine in neutral and its zwitterionic form in gas phase have been calculated at RMP2 ab-initio level. The results so obtained have been compared with earlier theoretical calculations and experimental observations of IR and RAMAN spectrum. In the present study, it has been observed that our results ar...

This study reports an analysis of the IR reflectance and Raman spectra of Cd x Zn(1 - x)P2 solid solutions. We have analyzed the effect of the doping of the CdP2 single crystal by the ZnP2 nanoclusters on the vibrational properties of studied samples: ε 0, ε inf, phonon frequencies, and strengths. These dependencies might be used as an alternative non-destructive way for the control of the Cd x...

The infrared and Raman spectra of Ce2(WO4)3 and La2(WO4)3, which are complicated by the superposition of bands from two non-equivalent WO4 units, have been successfully assigned above 300 cm −1 according to Td point group symmetry. Individual assignment of the two types of tungstate units, WO4 (C2 site symmetry) and W O4 (C1 site symmetry), relies on comparison with the spectra of tetrahedral r...