Neutral States (neutral + states)

Distribution by Scientific Domains


Selected Abstracts


Spray-Processable Blue-to-Highly Transmissive Switching Polymer Electrochromes via the Donor,Acceptor Approach

ADVANCED MATERIALS, Issue 6 2010
Chad M. Amb
Spray processable blue electrochromic polymers with strictly alternating "donor-acceptor" copolymers are reported that exhibit saturated blue neutral states, highly transmissive oxidized states, excellent optical contrasts, fast switching times, and long-term redox switching stability. In addition, an alkylester-functionalized analogue is demonstrated, where the solubility of the material thin-film is irreversibly changed while allowing it to retain its electroactivity. [source]


Theoretical study of CH,O hydrogen bond in proton transfer reaction of glycine

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2006
P. Selvarengan
Abstract Density functional theory (DFT) calculations are used to study the strength of the CH,O H-bond in the proton transfer reaction of glycine. Comparison has been made between four proton transfer reactions (ZW1, ZW2, ZW3, SCRFZW) in glycine. The structural parameters of the zwitterionic, transition, and neutral states of glycine are strongly perturbed when the proton transfer takes place. It has been found that the interaction of water molecule at the side chain of glycine is high in the transition state, whereas it is low in the zwitterionic and neutral states. This strongest multiple hydrogen bond interaction in the transition state reduces the barrier for the proton transfer reaction. The natural bond orbital analysis have also been carried out for the ZW2 reaction path, it has been concluded that the amount of charge transfer between the neighboring atoms will decide the strength of H-bond. 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source]


A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2,

JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 3 2009
Edmond P. F. Lee
Abstract Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the 2B2 state of ScO2 and the 1A1 state of ScO2, were computed, employing the augmented correlation-consistent polarized-weighted core-valence quadruple-zeta (aug-cc-pwCVQZ) basis set for Sc and augmented correlation-consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis set for O, and with the outer core Sc 3s23p6 electrons being explicitly correlated. Franck-Condon factors, which include allowance for Duschinsky rotation and anharmonicity, were calculated using the computed RCCSD(T) PEFs, and were used to simulate the first photodetachment band of ScO2,. The simulated spectrum matches well with the corresponding experimental 355 nm photodetachment spectrum of Wu and Wang, J Phys Chem A 1998, 102, 9129, confirming the assignment of the photodetachment spectrum and the reliability of the RCCSD(T) PEFs used. Further calculations on low-lying electronic states of ScO2 gave adiabatic relative electronic energies (Te's) of, and vertical excitation energies (Tv's) to, the 2A1, 2B1, and 2A2 states of ScO2 (from the 2B2 state of ScO2), as well as electron affinities (EAs) and vertical detachment energies (VDEs) to these neutral states from the 1A1 state of ScO2,. 2008 Wiley Periodicals, Inc. J Comput Chem, 2009 [source]


Enhancing electrochromic properties of conducting polymers via copolymerization: Copolymer of 1-(4-fluorophenyl)-2,5-di(thiophen-2-yl)-1H -pyrrole with 3,4-ethylene dioxythiophene,

JOURNAL OF POLYMER SCIENCE (IN TWO SECTIONS), Issue 19 2007
Ozlem Turkarslan
Abstract A copolymer of 1-(4-fluorophenyl)-2,5-di(thiophen-2-yl)-1H -pyrrole (FPTP) with 3,4-ethylene dioxythiophene (EDOT) was electrochemically synthesized and characterized. While poly(FPTP) (P(FPTP)) has only two colors in its oxidized and neutral states (blue and yellow), its copolymer with EDOT has five different colors (purple, red, light gray, green, and blue). Electrochromic devices based on P(FPTP- co -EDOT) and poly(3,4-ethylenedioxythiophene) (PEDOT) were constructed and characterized. The oxidized state of the device shows blue color whereas it shows purple for the reduced state. At several potentials the device has good transparency with green and gray colors. Maximum contrast (,%T) and switching time of the device were measured as 23% and 1.1 s at 555 nm. 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4496,4503, 2007 [source]