The computed IR spectrum of this 1:3 microcluster suggests that H-bonding at the H-bond donor site can be cooperatively affected by H-bond formation at the H-bond accepting site of PACO.doi:10.1016/j.chemphys.2012.04.015Ramprasad Misra...
4. NMR Spectrum13C NMR : Predict 1H NMR : Predict 5. Computed PropertiesMolecular Weight:178.66g/mol Molecular Formula:C7H15ClN2O Compound Is Canonicalized:True XLogP3-AA:178.0872908 Monoisotopic Mass:178.0872908 Complexity:125 Rotatable Bond Count:2 Hydrogen Bond Donor Count:3 Hydrogen Bond ...
The IR spectra for the three studied crystalline substances are very similar (Fig. 10). The stretching bands in the range 3350–3150 cm−1 can be attributed to the vibration of the primary ammonium cations [46]. The spectrum of the zwitterionic amino acid l-tyrosine shows the effect of ...
intensities shows that the strong IR activity of the three Li(C/sub 2/H/sub 4/)/sub n/ species is likely to be due to a large variation in charge flow between metal and C=C groups upon variation of the C=C bond distance and, to a lesser extent, upon CH/sub 2/ bond angle ...
3.2. IR Vibrational Spectra 3.2.1. Isolated Thymine, Cations, and Water The infrared vibration spectrum of pure thymine, [Cnmim]+ (n = 2, 4, 6, 8, 10), and water molecule are shown in Figure 5(a1). There are overlaps for three monomers, apparently, between the higher frequency regio...
1. Complete Assignments of the CP/Mas [sup 13]C NMR Spectrum of the Native Cellulose. Examines the use of nuclear magnetic resonance in determining cellulose derivatives. Crystal structure of the cellulose I; Detection of glucopyranose in th... Kono,Hiroyuki,Yunoki,... - 《Journal of the ...
In the 13C NMR spectrum of Cs2[B6H5(CN)] a quartet at -139 ppm with 1J(C,B) 92 Hz is observed. The IR and Raman spectra exhibit very strong CN stretching bands for Cs2[B6H5(CN)] at 2149, and for cis-Cs2[B6H4(CN)2] at 2170 cm-1. 展开 DOI: 10.1515/znb-1993-0509...
The Raman spectrum of 1 showed three typical cyclo-N5− bands, i.e., 1,187 cm−1 (A1ʹ), 1,117 cm−1 (E2ʹ), 1,025 cm−1(E2ʹ), which are in accordance with reported cyclo-N5− salts. The IR signal of cyclo-N5− anion in compound 1 is also observed ...
Probing the proton-transfer coordinate of complexes with F--H...P hydrogen bonds using one- and two-bond spin-spin coupling constants. Scalar coupling constants have been computed using the EOM-CCSD method for equilibrium structures of complexes stabilized by FHP hydrogen bonds, as well as......
This result is reasonable considering that the putative mechanism for this transformation also involves the cleavage of the O–H bond. The EPR spectrum of the solution obtained after the completion of the reaction showed signals at g-values of 9.6, 7.7, and 4.3, which are suggestive of a ...