The FT-IR and FT-Raman spectra of m-methylaniline (mMA) have been recorded. Optimized molecular structures and normal vibrations of mMA have been obtained from the ab initio-HF and the DFT-B3LYP levels. The 6-31G* basis set has been used for each level of calculations. Correction factors, which bring computational frequencies in closer agreement with the experimental data, have been calculated for predominant vibrational motions of the normal modes at each level of theory. All IR and Raman bands of mMA have been assigned in the frameworks of the calculations. The assignments have been compared each other and with the 30 benzene-like modes. The DFT-B3LYP/6-31G* calculations have been found more reliable than the ab initio-MP2/6-31G* calculations for the vibrational study of mMA.

Theoretical and experimental studies of the vibrational spectra of m-methylaniline

Novel palladium(II) and platinum(II) complexes with 1H-benzimidazol-2-ylmethyl-N-(4-bromo-phenyl)-amine: Structural studies and anticancer activity

Large volume changes cause a series of complicated problems in alloy-type anodes, such as pulverization, exfoliation and the capacity decay which results. Therefore, solutions for the problems caused by large volume changes in sodium ion battery (SIB) anodes are urgently needed. Herein, we report a novel route to encapsulate Sb2O3/Sb nanoparticles (Sb2O3/Sb-NPs) within a graphene shell nanostructure (Sb2O3/Sb@graphene) via microwave plasma irradiation of Sb(CH3COO)3 and a subsequent graphene growth procedure. The designed structure, Sb2O3/Sb@graphene NPs anchored on carbon sheet networks (CSNs), provides an ultra-thin, flexible graphene shell to accommodate the volume changes of Sb2O3/Sb, and thus demonstrates excellent cycling stability (92.7% of the desodiation capacity was retained after 275 cycles), a long cycle life (more than 330 cycles) and a good rate capability (220.8 mA h g−1 even at 5 A g−1). The stability could be compared to that of commercial graphite in lithium ion batteries.

Uniformly dispersed self-assembled growth of Sb2O3/Sb@graphene nanocomposites on a 3D carbon sheet network for high Na-storage capacity and excellent stability

Fourier transform infrared and FT-Raman spectra, assignment, ab initio, DFT and normal co-ordinate analysis of 2-chloro-4-methylaniline and 2-chloro-6-methylaniline

Sb/Sb2O3 composites are synthesized by a one-step electrodeposition process from an aqueous electrolytic bath containing a potassium antimony tartrate complex. The synthesis process involves the electrodeposition of Sb simultaneously with the chemical deposition of Sb2O3, which allows for the direct deposition of morula-like Sb/Sb2O3 particles on the current collector without using a binder. Structural characterization confirms that the Sb/Sb2O3 composites are composed of approximately 90 mol % metallic Sb and 10 mol % crystalline Sb2O3. The composite exhibits a high reversible capacity (670 mAh g–1) that is higher than the theoretical capacity of Sb (660 mAh g–1). The high reversible capacity results from the conversion reaction between Na2O and Sb2O3 that occurs additionally to the alloying/dealloying reaction of Sb with Na. Moreover, the Sb/Sb2O3 composite shows excellent cycle performance with 91.8% capacity retention over 100 cycles, and a superior rate capability of 212 mAh g–1 at a high current den...

Electrochemically Synthesized Sb/Sb2O3 Composites as High-Capacity Anode Materials Utilizing a Reversible Conversion Reaction for Na-Ion Batteries

The normal mode frequencies and the corresponding vibrational assignments of tetraphosphorus hexoxide (P 4 O 6 ) in T d symmetry are examined theoretically using the gaussian 94 set of quantum chemistry codes at the HF/6-31G ∗ , MP2/6-31G ∗ and DFT/B3LYP/6-31G ∗ levels of theory. By comparison to experimental normal mode frequencies deduced by Chapman [A.C. Chapman, Spectrochim. Acta A 24 (1968) 1687–1696] correction factors for predominant vibrational motions are determined and compared. Normal modes were decomposed into three nonredundant motions {P–O–P wag, P–O–P bend, and P–O stretch}. Standard deviations found for the DFT and MP2 corrected frequencies compared to experiment are particularly noteworthy yielding values of 15 and 11 cm −1 , respectively.

A theoretical study of P 4 O 6 : vibrational analysis and infrared and Raman spectra

A theoretical and experimental study of Sb4O6: vibrational analysis, infrared, and Raman spectra.

The first complete ab initio theoretical study of tetraarsenic hexoxide (As 4 O 6 ) is reported. The normal mode frequencies, intensities and the corresponding vibrational assignments of As 4 O 6 in T d symmetry were calculated using the gaussian 98 set of quantum chemistry codes at the HF, MP2, and DFT/B3LYP levels of theory using the 6-311G* basis set. By comparison to experimental data deduced by our laboratory and others, correction factors for the calculated vibrational frequencies were determined and compared. Normal modes were decomposed into three non-redundant motions (As–O–As stretch, As–O–As bend, and As–O–As wag). Percent relative errors found for the HF, DFT, and MP2 corrected frequencies when compared to experiment are 3.6, 4.6, and 5.0, respectively. Electron distributions for selected molecular orbitals are also considered.

Clifton N Merrow

Papers

A theoretical study of P 4 O 6 : vibrational analysis and infrared and Raman spectra

A theoretical and experimental study of Sb4O6: vibrational analysis, infrared, and Raman spectra.

A theoretical study of As4O6: vibrational analysis, infrared and raman spectra

A theoretical study of P4O10: vibrational analysis, infrared and Raman spectra