نتایج جستجو برای: bond stretching
تعداد نتایج: 85676 فیلتر نتایج به سال:
Raman active symmetric O-H stretching modes are detected and assigned for the first time in isolated methanol, ethanol and methyl lactate trimers, providing insights into cluster structure, vibrational assignments and hydrogen-bond mediated couplings.
Vibrational circular dichroism and IR absorption spectra of amino acids: a density functional study.
With density functional theory, vibrational circular dichroism (VCD) and infrared absorption (IR) spectra are obtained at the B3LYP/CC-pVTZ level of theory for 20 alpha-amino acids. The contribution of different vibration modes to the IR and VCD spectra is analyzed. Overall agreement between calculated results for amino acids in gas phase with the available experimental VCD data for matrix-assi...
A combination of simulations and Fourier transform infrared spectroscopy was used to examine the effect of three ionic solutes ~KCl, NaCl, and KSCN!, the polar solute urea, and the osmolyte trimethylamine-N-oxide ~TMAO! on a water structure. The ionic solutes increase the mean water– water H-bond angle in their first hydration shell concomitantly shifting the OH stretching mode to higher freque...
Experimental studies of the chemical reaction dynamics of vibrationally excited molecules reveal the ability of different vibrations to control the course of a reaction. This Perspective describes those studies for the prototypical reaction of vibrationally excited methane and its isotopologues in gases and on surfaces and looks to the prospects of similar studies in liquids. The influences of ...
Raman spectra of several compounds containing the CS-SC moiety were obtained (in the solid phase) from 450-800 cm(-1) to investigate the S-S and C-S stretching behavior. The S-S stretching frequency varied linearly with the CS-SC dihedral angle (obtained from either x-ray or neutron diffraction or ultraviolet absorption) for compounds whose CC-SS dihedral angles were not very different. The rat...
The involvement of chemical exchange in 2D IR heterodyne echo spectroscopy is characterized through the hydrogen-bond exchange between CH3OH and the CN of CH3CN. The exchange dynamics on the hydrogen-bond potential surfaces associated with different quantum states of the high-frequency CN stretching mode contributes to strong cross peaks between CN groups in two different chemical configuration...
Developing applications for metal-mediated base pairs (metallo-base-pair) has recently become a high-priority area in nucleic acid research, and physicochemical analyses are important for designing and fine-tuning molecular devices using metallo-base-pairs. In this study, we characterized the Hg(II)-mediated T-T (T-Hg(II)-T) base pair by Raman spectroscopy, which revealed the unique physical an...
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