• 대한화학회지
• /
• 제44권6호
• /
• pp.501-506
• /
• 2000

탄화수소의 생성엔탈피를 예측하는 이전의 선형방정식들을 일반화하였다. QSPR 분석에서 사용된 분자를 표현하는 기본적인 인자는 원자와 화학결합이다. 이러한 선택은 이 방법을 매우 간단하게 하며 비용을 줄일 수 있게 한다. 19개의 알켄에 대한 예측치는 실험오차 정도의 편차를 준다. 이 방법의 몇몇 가능한 확장에 대해 지적하였다.

• Bulletin of the Korean Chemical Society
• /
• 제32권11호
• /
• pp.3865-3872
• /
• 2011

A quantitative structure-property relationship (QSPR) study was performed for the prediction of the absorption maxima of azobenzene dyes. The entire set of 191 azobenzenes was divided into a training set of 150 azobenzenes and a test set of 41 azobenzenes according to Kennard and Stones algorithm. A seven-descriptor model, with squared correlation coefficient ($R^2$) of 0.8755 and standard error of estimation (s) of 14.476, was developed by applying stepwise multiple linear regression (MLR) analysis on the training set. The reliability of the proposed model was further illustrated using various evaluation techniques: leave-many-out crossvalidation procedure, randomization tests, and validation through the test set.

• 분석과학
• /
• 제20권4호
• /
• pp.339-346
• /
• 2007

높은 염색성과 형광성을 나타내는 ninhydrin 유도체를 탐색하기 위하여 잠재지문 검출제로서 ninhydrin 유도체들과 glycine 분자와의 반응성에 관한 분자 홀로그래피적인 HQSPR 모델을 유도하고 정량적으로 검토하였다. Ninhydrin의 반응성은 ${\varepsilon}LUMO$ 에너지가 중요한 요인이었으며, ninhydrin 유도체들과 glycine 분자 사이의 경계분자궤도(FMO) 상호작용으로부터 궤도조절반응에 의한 친핵성 반응이 전하조절반응에 의한 친전자성 반응보다 우세하였다. 기여도 분석결과, benzo 고리상 강한 전자끌게로서 meta-치환체가 ninhydrin의 반응성을 증가시켰으며 HQSPR 및 QSPR 모델에 의하여 5,6-dinitroninhydrin 분자는 비 치환체보다 3배 이상의 반응성을 향상시킬것으로 예측되었다.

• Bulletin of the Korean Chemical Society
• /
• 제29권2호
• /
• pp.431-437
• /
• 2008

The solvent effects on the relative free energies of binding of K+ and Na+ ions to 12-crown-4 and Dlog Ks (the difference of stability constant of binding) have been investigated by a Monte Carlo simulation of statistical perturbation theory (SPT) in several solvents. Comparing the relative free energies of binding of K+ and Na+ ions to 12-crown-4, in CH3OH of this study with experimental works, there is a good agreement among the studies. We have reported here the quantitative solvent-polarity relationships (QSPR) studied on the solvent effects the relative free energies of binding of K+ and Na+ ions to 12-crown-4. We noted that DN(donor number) dominates the differences in relative solvation Gibbs free energies of K+ and Na+ ions and DN dominates the negative values in differences in the stability constant (Dlog Ks) as well as the relative free energies of binding of K+ and Na+ ions to 12-crown-4 and p* (Kamlet-Tafts solvatochromic parameters) dominates the positive values in differences in the stability constant (Dlog Ks) as well as the relative free energies of binding of K+ and Na+ ions to 12-crown-4.

• Bulletin of the Korean Chemical Society
• /
• 제30권1호
• /
• pp.67-76
• /
• 2009

The development of a variety of methods like AM1, PM3, PM5 and DFT now allows the calculation of atomic and molecular properties with high precision as well as the treatment of large molecules with predictive power. In this paper, these methods have been used to calculate a number of quantum chemical descriptors (like Klopman atomic softness in terms of $E_n^{\ddag}\;and\;E_m^{\ddag}$, chemical hardness, global softness, electronegativity, chemical potential, electrophilicity index, heat of formation, total energy etc.) for 75 alkanes to predict their boiling point values. The 3D modeling, geometry optimization and semiempirical & DFT calculations of all the alkanes have been made with the help of CAChe software. The calculated quantum chemical descriptors have been correlated with observed boiling point by using multiple linear regression (MLR) analysis. The predicted values of boiling point are very close to the observed values. The values of correlation coefficient ($r^2$) and cross validation coefficient ($r_{cv}^2$) also indicates the generated QSPR models are valuable and the comparison of all the methods indicate that the DFT method is most reliable while the addition of Klopman atomic softness $E_n^{\ddag}$ in DFT method improves the result and provides best correlation.

• 분석과학
• /
• 제28권3호
• /
• pp.187-195
• /
• 2015

승화열은 대기 유기 오염물질의 확산에 관련된 환경적인 문제를 해결하거나, 위험한 화학 물질의 위해성을 평가하는 데에 중요한 변수이다. 하지만 실험적으로 승화열을 측정하려면 많은 시간과 비용이 소모 되며, 그 실험자체도 복잡하고 위험하다. 따라서 본 연구에서는 유기화합물의 승화열을 간단하게 예측하는 모델을 개발하기 위하여 정량적 구조-물성 상관관계 연구를 이용하였다. 군기반 전진선택방법을 적용하여 다중선형회귀방법과 서포트 벡터 머신과 같은 학습방법에 적합한 분자표현자들을 선택하도록 하였다. 개별 모델과 복합모델들은 부스트래핑 방법과 y-임의추출법에 의해 내부검증이 되었다. 외부 테스트 데이터의 예측 성능은 적용범위를 고려하므로서 개선되었다. 다중선형회귀모델에 따르면, 승화열은 분자간의 분산력, 수소결합, 정전기적 상호작용, 쌍극자-쌍극자 상호작용과 관련이 있는 것을 나타낼 수 있었다.

• Bulletin of the Korean Chemical Society
• /
• 제27권12호
• /
• pp.2011-2018
• /
• 2006

We have investigated the solvent effects on $\Delta log\;K_s $(the difference of stability constant of binding) and the different free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6, i.e., the selectivity of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6 using a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. The stability constant ($\Delta log\;K_s $) of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6, in $CH_3OH$ was calculated in this study as -1.06 agrees well with the different experimental results of -0.44~-0.6, respectively. We have reported here the quantitative solvent-polarity relationships (QSPR) studied on the solvent effects the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6. From the calculated coefficients of QSPR, we have noted that solvent polarity (ET) and Kamlet -Tafts solvatochromic parameters (b ) dominate the differences in relative solvation Gibbs free energies of $Nd^{3+}$ and $Eu^{3+}$ ions but basicity (Bj) dominates the negative values in differences in the stability constant ($\Delta log\;K_s $) as well as the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6 and acidity (Aj) dominates the positive values in differences in the stability constant ($\Delta log\;K_s $) as well as the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6.

• Bulletin of the Korean Chemical Society
• /
• 제25권2호
• /
• pp.253-259
• /
• 2004

Some new topological indices based on the distance matrix and Randic connectivity (as graph invariants) are proposed. The calculation of these indices is simple and they have good discriminating ability toward alkanes. Incorporating the number of carbon atoms to one of the calculated indices gives a highly correlating topological index (Sh index) which found to correlate with selected physicochemical properties of wide range of alkanes, specially, their boiling points. Most of the investigated properties are well modeled (with $r^2$> 0.99) by the Sh index. Meanwhile, the resulting regressions were compared with the results based on the well-established Randic and newly reported Xu indices and, in most cases, better results were obtained by the Sh index. Moreover, multiple linear regression analysis of the alkane properties via calculated indices gives highly correlating models with low standard errors.

• Membrane and Water Treatment
• /
• 제1권3호
• /
• pp.181-192
• /
• 2010

A linear quantitative structure-property relationship (QSPR) model is presented for the prediction of rejection in permeation through membrane. The model was produced by using the multiple linear regression (MLR) technique on the database consisting of retention data of 25 pesticides in 4 different membrane separation experiments. Among the 3224 different physicochemical, topological and structural descriptors that were considered as inputs to the model only 50 were selected using several criteria of elimination. The physical meaning of chosen descriptor is discussed in detail. The accuracy of the proposed MLR models is illustrated using the following evaluation techniques: leave-one-out cross validation procedure, leave-many-out cross validation procedure and Y-randomization.