Sulfur-doped disordered carbon is facilely synthesized and investigated as an anode for sodium ion batteries. Benefiting from the high sulfur doping (∼26.9 wt%), it demonstrates a high reversible capacity of 516 mA h g−1, excellent rate capability as well as superior cycling stability (271 mA h g−1 at 1 A g−1 after 1000 cycles).

A high performance sulfur-doped disordered carbon anode for sodium ion batteries

Anthraquinone based polymer as high performance cathode material for rechargeable lithium batteries

Classical OPLS-AA force-field parameters are developed for perfluoroalkanes primarily by fitting to conformational profiles from gas-phase ab initio calculations (LMP2/cc-pVTZ(-f)//HF/6-31G*) and to experimental data for pure liquids. The ab initio C−C−C−C profile of n-C4F10 (perfluorobutane) is similar to those from prior high-level calculations and indicates the presence of gauche (g) and ortho (o) minima and of anti (a) minima slightly offset from 180°. Ab initio torsional profiles for n-C5F12 (perfluoropentane) and (CF3)2CFCF2CF3 (perfluoro-2-methylbutane) also show three sets of energy minima. Special OPLS-AA torsional parameters for these three molecules closely match ab initio and experimental geometries, conformational energies (ΔEmin), and conformational energy barriers. These specialized force fields were merged to provide a generalized force field for linear, branched, and cyclic perfluoroalkanes. The resultant parameters yield key ΔEmin values within 0.6 kcal/mol of the ab initio results for t...

Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from ab Initio and Monte Carlo Calculations

3.2.1. Linear F-Alkyl/H-Alkyl Diblocks 1720 3.2.2. Unsaturated Diblocks 1721 3.2.3. Branched Diblocks 1722 3.2.4. Diblocks with Heteroatoms 1723 3.2.5. Diblocks with Heavy Halogens 1724 3.3. Triblocks and Multiblocks 1724 3.3.1. FnHmFn Triblocks 1724 3.3.2. HmFnHm Triblocks 1725 3.3.3. Star-Shaped Triblocks 1725 3.3.4. Multiblocks and Polyaffine Compounds 1726 4. Basic Properties of (F-Alkyl)alkyl Diblocks 1726 4.1. The “Polarity” Issues“Apolar”, yet Dipolar 1726 4.2. Surfactant Properties 1727 4.2.1. Surfactant Effects of FnHm Diblocks at Interfaces with Air, Fluorocarbons, and Hydrocarbons 1728

Chemistry, physical chemistry, and uses of molecular fluorocarbon--hydrocarbon diblocks, triblocks, and related compounds--unique "apolar" components for self-assembled colloid and interface engineering.

Aromatic Carbonyl Derivative Polymers as High-Performance Li-Ion Storage Materials†

Vibrational spectra and assignment of poly-(p-phenylene sulfide) and its oligomers

The excitation profiles of several Raman bands of trans-azobenzene solution in carbon tetrachloride were measured in resonance with the first allowed electronic transition peaked around 320 nm. The experimental results were analysed by means of a multi-mode Franck–Condon model to obtain some excited state molecular parameters; such parameters were found to reproduce well the red side of the absorption band whereas some inconsistencies between experiment and calculation persist on the UV side. This has been tentatively explained as due to the contribution of a higher energy electronic state whose absorption band is peaked around 287 nm and which may slightly affect the parameters obtained.

Resonance Raman investigation of trans-azobenzene in the lowest energy 1Au excited state

Resonance Raman spectra of highly oriented trans polyacetylene

Polarized raman scattering of highly oriented trans polyacetylene

The Raman excitation profile for the 220 cm −1 mode of trans-azobenzene in cyclohexane solution was measured in resonance with the π-π* transition peaked around 320 nm. A strong modulation of the band intensity across the first vibrational feature of the poorly resolved absorption spectrum was detected. The collected data were analysed by means of the time-correlator theory and of a Franck-Condon model to derive some molecular parameters of the excited electron state

Resonant Raman excitation profile of the 220 cm−1 mode in trans-azobenzene

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