• Journal of Environmental Science International
• /
• v.9 no.5
• /
• pp.403-408
• /
• 2000

On the basis of theory of Bratsch's electronegativity equalization the electronegativity equalization the group electronegativities and the group partial charges for cationic and amphoteric surface and amphoteric surfactants could be calculated using Pauling's electronegativity parameters. From calculated output we have investigated relationships between CMC(critical micelle concentration) and partial charge and group electronegativity of hydrophilic and hydrophobic groups structural stability of micelle for cationic and amphoteric surfactants. As a result CMC depends upon partial charge and electronegativity of hydrophilic group is decreased. With increasing the carbon number of hydrophilic group for cationic surfactant its partial charge is increased but CMC and its electronegativity are decreased. With increasing the carbon number of hydrophobic group for cationic and amphoteric surfactant its partial charge is increased but CMC andits electronegativity are decreased.

• Applied Chemistry for Engineering
• /
• v.8 no.6
• /
• pp.914-919
• /
• 1997

On the basis of theory of Bratsch's electronegativity equalization, the electronegativity equalization, the group electronegativities and the group partial charges for anionic and nonionic surfactants could be calculated by using Pauling's electronegativity parameters. From calculated results, we have investigated how CMC, hydrophilic and hydrophobic groups, group partial charge, electronegativity of hydrophilic and hydrophobic groups, structural stability of micelle for anionic and nonionic surfactants are related. It was fround that CMC depends upon group partial charge and group electronegativity of hydrophilic and hydrophobic groups of surfactants. For the anionic surfactants, negative partial charge in hydrophobic group is delocalized as the carbon number in hydrophobic group increase. So negative partial charge of hydrophilic group has very large electronegativity that is decreased. And CMC decreases as hydration ability of hydrophilic groups which decreases relatively. For the nonionic surfactant, partial charge and electronegativity in hydrophobic group increases with the increment of carbon number in hydrophobic group. And CMC decreases because electronegativity of hydrophilic group is decreased with the increment of electronegativity of hydrophilic group. However, with the increase of repeating units in hydrophilic group, the negative partial charge of hydrophilic group increases. So CMC increases because surfactants hydrate rather than form micelles in aqueous solution by the increase of hydration ability.

• Journal of the Korean Chemical Society
• /
• v.41 no.8
• /
• pp.437-441
• /
• 1997

The acid strngth of cations, determined with ICP (Ionic Covalent Parameter): ICP=log(P)-1.38x+2.07 where P is the polarizing power and X its electronegativity expresses the competition between the covalent and ionic forces. This concept, together with electronegativity, is used to describe the properties of oxides with various electronic properties (insulators, metals, degenerate semiconductors, superconductors).

• Journal of the Korean Chemical Society
• /
• v.41 no.8
• /
• pp.427-436
• /
• 1997

A simple relation exists between electronegativities of cations and their oxidation states and ionic radii. An empirical law is proposed: X = 0.274 z-0.15 z r - 0.01 r+1+${\alpha}$, z being oxidation number, r ionic radius in $\AA$ and ${\alpha}$ a term related to the atomic number. this relation permits to calculate an electronegativity scale covering a large set of electronic and crystallographic situations. An application to the calculation of acid strengths of cations is presented.

• Journal of the Korean Chemical Society
• /
• v.29 no.1
• /
• pp.3-8
• /
• 1985

Molecular electronegativity (EN) values are calculated employing the density functional definition of EN: the negative of the chemical potential in the density functional theory. Calculations are limited to the use of valence electrons (valence electron approximation). Our formula for the EN is given in terms of Hartree-Fock(HF) orbital energies. Resulting EN values for molecules as well as atoms exhibit a remarkable correlation with other existing scales. For molecules, we have achieved electronegativity equalization principle (Sanderson's principle).

• Journal of Environmental Science International
• /
• v.3 no.1
• /
• pp.57-64
• /
• 1994

On the basis of the principle of Bratch's electronegativity equalization, we calculated group partial charges and group electronegativities for nonionic surfactants with Pauling's elecoonegativity parameters by using numerical calculation method. From calculated outputs we have investigated structural stability of micelle, characteristics of hydrophilic and hydrophobic groups, and relation between CMC(Critical Micelle Concentraion) and group partial charge and group electronegativity of hydrophilic and hydrophobic groups for nonionic surfactants. We have known that CMC by micelle formation depends upon group partial charge and group electronegativity of hydrophilic and hydrophobic groups for surfactants. Also, the structural stability of micelle in H2O solution is related to the electric double layer by the hydrophilic group of nonionic surfactants with H atoms in water CMC is diminished by the decrease of repeating units in hydrophilic group at constant hydrophobic group and is diminished by the increments of alkyl chains in hydrophobic group at constant hydrophilic group for nonionic surfactants. In conclusion, CMC is diminished because there is no electrostatic repulsion and is diminished of Debye length by the increments of partial charge of hydrophobic group.

• Proceeding of EDISON Challenge
• /
• 2015.03a
• /
• pp.117-123
• /
• 2015

본 연구에서는 DFT를 이용하여 Nucleophilicity와 Basicity의 연관성에 대한 계산화학적 분석을 수행하였다. Basicity는 선정된 모델 분자의 protonation 반응에서 생성물과 반응물의 enthalpy 변화량인 양성자 친화도(Proton affinity, PA) 값을 구하여 분석하였다. 계산한 결과는 실험을 통해 얻은 PA 결과와 경향성이 거의 일치함을 확인하였다. Nucleophilicity는 모델 분자들과 $CH_3Br$ (electrophile)의 $SN_2$반응에서 gibbs free energy of activation(${\Delta}G^{\ddag}$) 값으로 그 경향성을 분석하였다. 또한 용매의 종류를 다르게 하여 용매에 따른 ${\Delta}G^{\ddag}$ 값의 경향성도 확인하였다. 각 용매에 따라 구한 ${\Delta}G^{\ddag}$와 PA의 상관관계를 비교하였으나, 큰 연관성은 보이지 않았다. 이에 ${\Delta}G^{\ddag}$와 PA의 상관관계를 보여줄 수 있는 parameter를 찾기 위하여 각 모델 분자의 Electronegativity와 Polarizability를 계산하여 연관성을 비교해보았다. Polarizability를 적용했을 때 Nucleophilicity와 Basicity사이의 연관성을 나타낼 수 없었던 반면, Electronegativity를 적용하여 Basicity와 Nucleophilicity의 연관성 보일 수 있음을 이론적으로 규명하였다.

• Bulletin of the Korean Chemical Society
• /
• v.8 no.5
• /
• pp.432-434
• /
• 1987

• Bulletin of the Korean Chemical Society
• /
• v.16 no.10
• /
• pp.915-923
• /
• 1995

The parameters for an empirical net atomic charge calculation method, Modified Partial Equalization of Orbital Electronegativity (MPEOE), were determined for the atoms in organosilicon compounds and zeolites. For the organosilicon family, the empirical parameters were determined by introducing both experimental and ab initio observables as constraints, these are the experimental and ab initio dipole moments, and the ab initio electrostatic potential of the organosilicon molecules. The Mulliken population was also introduced though it is not a quantum mechanical observable. For the parameter optimization of the atoms in the aluminosilicates, the dipole moments and the electrostatic potentials which calculated from the 6-31G** ab initio wave function were used as constraints. The empirically calculated atomic charges of the organosilicons could reproduce both the experimental and the ab inito dipole moments well. The empirical atomic charges of the aluminosilicates could reproduce the ab initio electrostatic potentials well also.

• Korean Journal of Soil Science and Fertilizer
• /
• v.38 no.5
• /
• pp.238-246
• /
• 2005

We conducted this investigation to observe competitive adsorption phenomena among the heavy metals onto the available sorption sites of soil particle surfaces in sandy clay loam and clay soil collected from Nonsan city, Chungnam and Yoosung, Daejeon in Korea, respectively. Polluted and contaminated soils can often contain more than one heavy metal species, resulting in competition for available sorption sites among heavy metals in soils due to complex competitive ion exchange and specific sorption mechanism. And the adsorption characteristics of the heavy metals were reported that the selectivity for the sorption sites was closely related with electropotential and electro negativity carried by the heavy metals. The heavy metals were treated as single, binary and ternary systems as bulk solution phase. Adsorption in multi-element system was different from single-element system as Cr, Pb and Cd. The adsorption isotherms showed the adsorption was increased with increasing equilibrium concentrations. For binary and ternary systems, the amount of adsorption at the same equilibrium concentration was influenced by the concentration of individual ionic species and valence carried by the respective heavy metal. Also we found that the adsorption isotherms of Cd and Pb selected in this experiment were closely related with electronegativity and ionic potential regardless number of heavy metals in solution, while the adsorption of Cr carried higher valance and lower electro negativity than Cd and Pb was higher than those of Cd and Pb, indicating that adsorption of Cr was influenced by ionic potential than by electronegativity. Therefore adsorption in multi-element system could be influenced by electronegativity and ionic potential and valance for the same valance metals and different valance, respectively. But it still needs further investigation with respect to ionic strength and activity in multi-element system to verify sorption characteristics and reaction processes of Cr, especially for ternary system in soils.