If A and B t are two molecules that differ by a single isotopic substitution then in the harmonic approximation vibrational frequencies of molecule A are interlaced with vibrational frequencies of molecule B t . This interlacing rule is a generalization of the well-known order rule. In the case of planar molecules, the interlacing rule applies separately to in-plane and to out-of-plane vibratio...

The accuracy of excited states calculated with Kohn-Sham density functional theory using the maximum overlap method has been assessed for the calculation of adiabatic excitation energies, excited state structures, and excited state harmonic and anharmonic vibrational frequencies for open-shell singlet excited states. The computed Kohn-Sham adiabatic excitation energies are improved significantl...

Metal-benzene complexes of the form M(benzene)(n) (M = Ti, V, Fe, Co, Ni) are produced in the gas-phase environment of a molecular beam by laser vaporization in a pulsed nozzle cluster source. These complexes are photoionized with an ArF excimer laser, producing the corresponding cations. The respective mono- and dibenzene complex ions are isolated in an ion-trap mass spectrometer and studied w...

Molecular distortion of dynamic molecules gives a clear signature in the vibrational spectra, which can be modeled to give estimates of the energy barrier and the sensitivity of the frequencies of the vibrational modes to the reaction coordinate. The reaction coordinate method (RCM) utilizes ab initio-calculated spectra of the molecule in its ground and transition states together with their rel...

Multidimensional spectroscopies correlate the oscillation frequencies of an atomic or molecular resonance during at least two different time periods. For two-dimensional (2D) optical spectroscopy, oscillations in the first coherence period are sampled in the time domain point-by-point. We present a general method for accelerating this often lengthy task, the quasi-rotating frame (QRF), through ...

BACKGROUND The infrared (IR) analysis of dried samples of DNA and DNA-polypeptide complexes is still scarce. Here we have studied the FT-IR profiles of these components to further the understanding of the FT-IR signatures of chromatin and cell nuclei. METHODOLOGY/PRINCIPAL FINDINGS Calf thymus and salmon testis DNA, and complexes of histone H1, protamine, poly-L-lysine and poly-L-arginine (hi...

Using polarization-selective two-dimensional infrared (2D IR) and infrared pump-probe spectroscopies, we study vibrational relaxation of the four cyanide stretching (νCN) vibrations found in [(NH3)5Ru(III)NCFe(II)(CN)5](-) (FeRu) dissolved in D2O or formamide and [(NC)5Fe(II)CNPt(IV)(NH3)4NCFe(II)(CN)5](4-) (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as mod...

This study involves the synthesis of title molecule 1H-IMAP, characterized by using FT-IR spectrum and theoretical calculation optimized geometrical parameters most stable structure 1H-IMAP computation its vibrational frequencies Hartree-Fock(HF) method basis sets 6-31G(d,p), HF/6-311G(d,p) Density functional theory (DFT) set B3LYP/6-31G(d,p) has been made Gaussion 03 software compared both exp...

Nanoantenna-assisted plasmonic enhancement of IR absorption and Raman scattering was employed for studying the vibrational modes in organic molecules. Ultrathin cobalt phthalocyanine films (3 nm) were deposited on Au nanoantenna arrays with specified structural parameters. The deposited organic films reveal the enhancement of both Raman scattering and IR absorption vibrational modes. To extend ...

The multi-scale finite element method is used to study the vibrational characteristics of polymer matrix reinforced by single-walled silicon carbide nanotubes. For this purpose, the nanoscale finite element method is employed to simulate the nanotubes at the nanoscale. While, the polymer is considered as a continuum at the larger scale. The polymer nanotube interphase is simulated by spring ele...