• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2723-2725
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• 2014

Recently we have reported a novel class of anion receptors which are based on 2n-crown-n topology. Trioxane derivatives are capable of anion sensing through pure aliphatic C-H hydrogen bonding. In this work, we highlight another interesting property, i.e., they can also recognize cations as normal crown ethers (3n-crown-n topology). Since the same functional moiety can recognize anions and cations, these coronands are predicted to be amphi-ionophores. However, we could not detect cations even in the gas phase. Considering trioxane is analogous to [$1_6$]starand, this was rather counter-intuitive. The calculation results show that these coronands can detect alkali metals with very low affinity. The low affinity toward cations should be responsible for this failure of experimental detection. With careful theoretical study, we found that this low affinity toward cations could be explained by the unfavorable charge-dipolar moiety orientations as proposed by Cui et al. As in the case of [$1_6$]starand, this is an example that underscores the importance of charge-dipolar moiety orientation in supramolecular interactions.

• Bulletin of the Korean Chemical Society
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• v.29 no.5
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• pp.948-952
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• 2008

The molecular association of acceptors with electron donors is studied in the highly-polar solvent $CH_3CN$. Tetracyanoquinodimethane (TCNQ) forms a stable charge-transfer complex with donor molecules such as 4- aminobiphenyl (4-AB), benzidine (BD) and 2-aminobiphenyl (2-AB) with high association constants. The complexes of TCNQ with 4-AB or BD show new absorption bands at around 800 and 500 nm, which can be identified as reduced $TCNQ^{{\bullet}-}$ and $TCNQ^{2-}$ species, respectively. These bands grow quickly upon photoirradiation, implying that the charge-transfer complexes are easily formed in an excited state. Conversely, a small spectral manifestation of the charge transfer was observed in the case of 2-AB complex. It is demonstrated that the structural orientation between the geminate ion pairs could play an important role in building a stable complex.

• Journal of the Korean Society of Safety
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• v.18 no.3
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• pp.60-63
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• 2003

For the increase the charge stability of teflon electrets for used at uncomfortable industrial circumstances with high temperature or humidity, We made an investigation into double layer effect of teflon electrets. Teflon AF film was spincoated on FEP film and then the charge storage property of AF/FEP dual film was investigated to be compared with FEP film. It was found that the AF/FEP dual film has higher surface potential than FEP film on the repeated charging and annealing process. It seems that AF/FEP dual film has higher thermal stability than FEP film through TSC measurement. If the investigations of the double layer effect of Teflon film carried out more closely with it's molecular structures and surface conditions, it may be effectively improved the stability of charge storage.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.374-374
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• 2010

Charge transfer mechanism of poly(4,4'-aminotriphenylene hexafluoroisopropylidenediphthalimide) (TP6F PI) which exhibits bistable ON and OFF switching has been studied using photoemission electron spectroscopy (PES) and near-edge x-ray absorption fine structure (NEXAFS). Here, we demonstrate novel set-up in which holes are injected by photoemission process instead of direct charge carrier injection via metal electrode. The accumulated charges on the PI surface in the OFF state abruptly flow across the PI film when the bias voltage of a back electrode reaches a specific value, indicating that the film is changed to the ON state. Core level and x-ray absorption spectra probed at charge injection region via photoemission process do not show any evidences implying structural modification of TP6F PI during the phase change. Whereas, in valence band spectra, the highest occupied molecular orbital (HOMO) is shifted toward Fermi level, responsible for improved hole-mobility of TP6F PI of ON state.

• Bulletin of the Korean Chemical Society
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• v.10 no.2
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• pp.161-167
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• 1989

The results of ab initio(MP2/6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in chloromethanes are reported. The theoretical polar tensors are analyzed into the net charge, charge-flux, and overlap contributions. The charge-flux contribution was found to be dominant in the Cl atom polar tensor, while the net charge effect was the most prominent contribution for the H atom polar tensor. The Cl atom polar tensor appeared, in a good approximation, to be transferable among various chloro molecules. On the other hand, for the prediction of IR spectra of complex hydrocarbons containing chlorine atoms, some empirical adjustment of the H-atom polar tensor seemed to be made depending on the number of Cl atoms bound to the certain carbon atom.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.229-229
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• 2006

Recently there has been significant interest in utilizing functional semiconductor polymers for electronic and opto-electronic devices such as Light-emitting diodes, thin film field effect transistors, solar cells, displays, and chemical and biosensors. However, better materials and further understanding of their electronic properties are critical for devices based on these materials. In this work, we use various scanning probe techniques, spectroscopy, and device fabrication to study the molecular interactions, optical and charge transport properties in conjugated polyelectrolytes. Using chemical synthesis approach, we are able to tune the molecular packing and interactions in these materials, which in turn, influence their electronic properties and device performance.

• Proceedings of the Korea Technical Association of the Pulp and Paper Industry Conference
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• 2007.11a
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• pp.21-33
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• 2007

CPAM has been applied to the paper industry for the purpose of wet-end improvement for a long time. And molecular weight and charge density have been managed most important quality factors to make CPAM for this application. Recently branched CPAM was developed to improve retention and drainage characteristics and we considered branch degree of CPAM as important factor as molecular weight and charge density. In this experiment, we tried to investigate physical and chemical properties to determine branch degree and flocculation efficiency using Arbocell pulp which was recently developed micro size pulp and finally we applied retention and drainage test under the ONP stock condition.

• Proceedings of the Korea Technical Association of the Pulp and Paper Industry Conference
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• 1999.11b
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• pp.56-60
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• 1999

In this paper, a series of amphoteric polyacrylamide(PAM) with different molecular weight and charge were synthesized and used as retention and dewatering aids. Better products had been selected and tested under varied conditions. Effects of molecular weight, cationic charge density, degree of hydrolysis and other factors of PAM on retention and dewatering of papermaking were also considered. Finally, synthesized quaternary and tertiary ammonium amphoteric polyacrylamide were practised in paper mill trial.

• Coupled systems mechanics
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• v.6 no.1
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• pp.75-96
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• 2017

As electron donor/acceptor materials for organic photovoltaic cells, small-molecules donors/acceptor are attracting more and more attention. In this work, we investigated the electronic structures, electrochemical properties, and charge carrier transport properties of four recently-synthesized small-molecule donors/acceptor, namely, DPDCPB (A), DPDCTB (B), DTDCPB (A1), and DTDCTB (B1), by a series of ab initio calculations. The calculations look into the electronic structure of singly oxidized and reduced molecules, the first anodic and cathodic potentials, and the electrochemical gaps. Results of our calculations were in accord with those from experiments. Using Marcus theory, we also computed the reorganization energies of hole/electron hoppings, as well as hole/electron transfer integrals of multiple possible molecular dimer configurations. Our calculations indicated that the electron/hole transport properties are very sensitive to the relative separations/orientations between neighboring molecules. Due to high reorganization energies for electron hopping, the hole mobilities in the molecular crystals are at least an order of magnitude higher than the electron mobilities.

• Journal of Environmental Science International
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• v.14 no.6
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• pp.525-532
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• 2005

Polyelectrolyte titration, which was called colloid titration is based on the stoichiometric reaction between oppositely charged polyelectrolytes, This can be used, for instance, to determine the charge density of a cationic polyelectrolyte, using an anionic polyelectrolyte of known charge density, such as potassium polyvinyl sulfate (PPVS). The technique requires a suitable method of end-point detection and there are several possibilities. In this work, two methods have been investigated: visual titrimetry based on the color change of a cationic dye (o-toluidine blue, o-Tb) and spectrophotometry based on the absorbance change corresponding to the color change of the same dye. These have been applied to several cationic polyelectrolytes with different charge density and molecular weight. In all cases, the cationic charge was due to quaternary nitrogen groups. In the case of cationic dye, it was shown that the sharpness depends on the charge density of cationic polyelectrolyte. With the polyelectrolytes of lower charge density, the binding to PPVS is weaker and binding of the dye to PPVS can occur before all of the polyelectrolyte charge has been neutralized. However, by carrying out titrations at several polyelectrolyte concentrations, good linear relationships were found, from which reliable charge density values could be derived. Effects of pH and ionic strength were also briefly investigated. For cationic polyelectrolytes (copolymers of acrylamide and dimethylaminoethy] acrylate), there was some loss of charge at higher pH values, probably as a result of hydrolysis. Increasing ionic strength causes a less distinct color change of o-Tb, as a result of weaker electrostatic interactions.