• Journal of the Korean Chemical Society
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• v.35 no.4
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• pp.316-323
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• 1991

We calculated a difference between the YBa$_2Cu _3O_{7-x}$ superconductor (123 system) of critical temperature, 95 K and the YBa$_2Cu_4 O_8$ superconductors (124 system) of critical temperature, 80 K in Y-system superconductors using Extended Huckel Theory (EHT). The valence electron population (VEP), reduced overlap population (ROP) and net charge for the charged cluster models relating to the layer and the chain in 123 and 124 systems were compared. The VEPs of Cu atom in the layer of 123 and 124 systems populated d$_{z^2}$ orbital more than d$_{x^2-y^2}$ orbital, and in the chain of 123 and 124 systems populated d$_{y^2-z^2}$ orbital more than d$_{z^2}$ orbital. The ROP of the Cu(1)-O(1) in the layer of 123 system was larger than the value of the Cu(1)-O(2), but the ROP of the Cu(1)-O(2) in the layer of 124 system was larger than the value of the Cu(1)-O(1). The ROP of Cu(2)-O(4) in the chain of 123 and 124 systems were larger than the value of the Cu(2)-O(3). In 123 system the net charge values of the Cu in the layer was larger than the value of the Cu in the chain. However, in 124 system the net charge value of the Cu in the chain was larger than the value in the layer.

• Journal of the Korean Chemical Society
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• v.37 no.9
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• pp.787-792
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• 1993

Semiempirical MNDO calculations are employed to study relation properties on bridging OH group with Al-O(P-O) bond length and Al-O-P bond angle of structural characteristics using birdging $(OH)_3AlOP(OH)_3$ and $(OH)_3AlOHP(OH)_3^+$ model culster. We know that the O-H bond dissociation energy of bridging OH group is increased with increasing Al-O(P-O) bond length and decreasing Al-O-P bond angle. The bridging OH group is formed into enlarged Al-O(P-O) bond length and shortened Al-O-P bond angle in bridging oxygen atom by a hydrogen migration. The negative net charge of bridging oxygen atom is increased with longer Al-O-P bond angle, while the positive net charge is decreased with longer Al-O-P bond angle.

• Journal of the Korean Chemical Society
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• v.48 no.2
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• pp.123-128
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• 2004

Quantum chemical quantities, enthalpy of formation(${\Delta}H_f$), HOMO and LUMO energy, and dipole moment(${\mu}_D$) were acquired by AM1, PM3, and ZINDO/1 methods for polyamines and imidazole derivatives. The investigation of the inhibitory activity on some Ni(II) complexes with polyamines and imidazole derivatives is performed by ZINDO/1 calculations. It was found that experimental inhibitory activity(IA) appeared when the value of net charge and enthalpy of formation were over 0.03 and -300 eV, respectively for Ni(II) complexes. These results showed that the Ni(II) complexes have exception on the following very unstable compounds: square pyramidal [Ni(dpt)(tn)])]$^{2+}$(dpt=3,3'-diaminodipropylamine)(tn=1,3-diaminopropane) and distorted tetrahedral [Ni(N-PropIm))$_2$(NCS))$_2$](N-PropIm=N-Propylimidazole).

• Journal of the Korean Chemical Society
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• v.36 no.2
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• pp.230-237
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• 1992

The correlation was investigated between the observed heat of ligation and calculated bond energy for square planar and octahedral Cu(II) complexes by EHMO (Extended Huckel Molecular Orbital) method. It was found that net charge of $Cu^{2+}$ ion of both square planar $[Cu(H_2O)_{4-x}(NH_3)_x]^{2+}$(X = 0, 1, 2,${\ldots}$4) and octahedral $[Cu(H_2O)_{6-x}(NH_3)_x]^{2+}$complexes (X = 0, 1, 2,${\ldots}$6) is decreased with substituting $NH_3$ for $H_2O$ molecule. It was found that a good relationship exists between the observed heat of ligation and the calculated bond energy. From this fact, we can obtain a linear equation ${\Delta}H$ = 0.1194$E_{diss}$ + 0.4718, theoretical equation.

• Journal of the Korean Chemical Society
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• v.32 no.5
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• pp.476-482
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• 1988

Kinetic studies and theoretical investigations were made to illustrate the mechanism of the aquation of cis-[Co(en)$_2$YCl]$^{r+}$ (Y = NH$_3$, NO$_2^-$, NCS$^-$, $H_2O$) in $Hg^{2+}$ aqueous solution UV/vis-spectrophotometrically. The aquation of cis-[Co(en)$_2$YCl]$^{r+}$ have been found to be the second order for overall reaction as first order for each of substrate and Hg$^{2+}$+ catalyst. The reaction rate was increased in the order of Y=NH$_3$ < NCS$^-$- < $H_2O$ < $NO_2^-$, which are neighboring group of Cl. The step of bond formation was found to be the rate determining one, because the net charge of central metal ion run parallel with the observed rate constant. On the basis of rate determining step, kinetic data and the observed activation parameters, we have proposed the Id mechanism for the reaction system. The rate equation derived from the proposed mechanism has been in agreement with the observed rate equation.

• The Journal of the Convergence on Culture Technology
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• v.6 no.4
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• pp.761-766
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• 2020

Phenylamine derivatives are substances that have a biochemical action and are widely applied as psychotropic drugs. In particular, with regard to the quantitative analysis of substances such as ephedrine, amphetamine, pentermine, and dopamine, many previous studies such as electrochemical, vacuum ultraviolet method, and gas chromatography have been conducted. However, there have not been many studies on the structural characteristics of molecular units. Therefore, In this study, we used (HyperChem8.0's, HC) semi-empirical PM3 method to calculate the total energy, band gap, electrostatic potential, and net charge of ephedrine, amphetamine, pentamine and dopamine to investigate the chemical properties of each derivative according to the molecular structure change. The results showed that for total energy -43,171.8, -32,9538.3, -36,407.3 and -43,061.2 Kcal/mol, respectively, while for band gaps, 10.16379377, 9.9531666, 9.7878002 and 9.0589282 eV. Also, for electrostatic potentials, 1.301~-0.045, 1.694~0.299, 0.694~-0.158 and 1.587~-0.048 respectively. Finally, looking at the distribution of net charges, the oxygen atoms, nitrogen atoms and carbon atoms were -0.312~-0.242, -0.161~-0.051 and +0.13~-0.12 respectively. These results are expected to lead to chemical action centered on phenyl radicals and oxygen and nitrogen atoms common to phenethylamine derivatives.

• Journal of the Korean Ceramic Society
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• v.25 no.3
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• pp.243-250
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• 1988

The cross effect between an ion flux and an electronic current in a nonstoichiometric binary oxide, $A_{1-\delta}O_\mu$, has been analyzed in the light of irreversible thermodynamics. It has been shown that a net flux of the mobile cation vacancy is induced through the system in an electrical potential gradient applied across a pair of the reversible electrodes, which makes the Fick frame shift relative to the laboratory frame. As a consequence, the relative shift is a measure of the effective charge responsible for the cross effect. Two experiments are proposed to measure the shift.

• Journal of Hydrogen and New Energy
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• v.25 no.6
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• pp.602-608
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• 2014

The sequence of bond overlap population of metal hydrogen binding is in Al-H > Fe-H > Zr-H > V-H. This results shows the binding energy of Al-H is the biggest in this metals (Al, Fe, Zr, and V) and hydrogen interaction. The Vanadium-hydrogen binding shows the weakest binding energy compared to other metals and it causes easy hydrogen desorption from the corresponding metals. The net charge of Al-H show the biggest value of 0.2248 and the severe localizations of electrons around aluminum and imply strongest covalent binding nature in these metals. This study is applicable to the purification of hydrogen in other bulk gas.

• Journal of the Korean Chemical Society
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• v.35 no.2
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• pp.105-110
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• 1991

The dissociation constants of valine and norvaline in aqueous solution were measured by conductometric method in various temperatures and pressures. The properties of the dissociation reaction were discussed in term of the thermodynamic properties of reaction. These substituted effects on the dissociation reaction were discussed on the points of Hammett relation and net charge of the O and N-atom calculated from CNDO/2 method respectively.

• Korean Journal of Agricultural Science
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• v.11 no.1
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• pp.176-181
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• 1984

Linear free energy relation ship(LFER) on the insecticidal activity of O,O-diethylphenylphosphate (A) and 3,5-dimethylphenyl-O,O-diethylphosphate (B) derivatives were studied by EHT MO calculation method and regression analysis method. LFER between varying substituent constants and $pI_{50}$ constants of phosphates, (A) & (B) were calculated with applying Hammett, Okamoto-Brown, Taft and Swain-Lupton's DSP equations;percent resonance effect(R) and field effect(F) of (A) were %R=33.5 & %F=66.5 and also that of (B) were %R=2 & %F=98, respectively. On the basis of above findings, the insecticidal activities were similar for both (A) and (B), but (B) have larger field and inductive contribution than (A), due to the 3,5-dimethyl group of (B).