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Journal articles on the topic 'Linear solvation energy relationship'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Famini, George R., Dalia Benyamin, Christina Kim, Rattiporn Veerawat, and Leland Y. Wilson. "Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient." Collection of Czechoslovak Chemical Communications 64, no. 11 (1999): 1727–47. http://dx.doi.org/10.1135/cccc19991727.

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Theoretical linear solvation energy relationships (TLSER) combine computational molecular parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize and predict properties of compounds. This paper examines the correlation of the gas-water equilibrium constant for 423 compounds with the TLSER parameters. Also, it describes new parameters designed to improve the TLSER information content.

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2

Ramesh, B., D. Vijaya Bharathi, B. Kavitha, and P. Manikyamba. "Linear Solvation Energy Relationship in the Reaction between Phenacyl Bromide and 2-Mercaptobenzothiazole." Progress in Reaction Kinetics and Mechanism 34, no. 3 (2009): 239–48. http://dx.doi.org/10.3184/146867809x466195.

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The reaction between phenacyl bromide and 2-mercaptobenzothiazole was studied conductometrically in 17 different protic and aprotic solvents. The second order rate constants determined are found to be highly susceptible to changes in the solvation abilities of the solvents. Correlation of the rate constants with different solvent parameters indicated that the solvation of the reactants and the transition state is due to the electrophilicity, hydrogen bond donor ability, specific polarisability and a non-specific polarity of the solvent. by statistical analysis, a linear solvation energy relati

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3

Lee, Sun Bok. "Analysis of solvation in ionic liquids using a new linear solvation energy relationship." Journal of Chemical Technology & Biotechnology 80, no. 2 (2005): 133–37. http://dx.doi.org/10.1002/jctb.1152.

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4

Murray, Jane S., Peter Politzer, and George R. Famini. "Theoretical alternatives to linear solvation energy relationships." Journal of Molecular Structure: THEOCHEM 454, no. 2-3 (1998): 299–306. http://dx.doi.org/10.1016/s0166-1280(98)00299-1.

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5

Carr, P. W. "Solvatochromism, Linear Solvation Energy Relationships, and Chromatography." Microchemical Journal 48, no. 1 (1993): 4–28. http://dx.doi.org/10.1006/mchj.1993.1066.

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6

Lee, Lieng-Huang. "Surface Hydrogen-Bond Components and Linear Solvation Energy Relationship Parameters." Journal of Adhesion 63, no. 1-3 (1997): 187–98. http://dx.doi.org/10.1080/00218469708015220.

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7

Ballantine, David S. "Quantitative structure-retention relationship approach to prediction of linear solvation energy relationship coefficients." Journal of Chromatography A 628, no. 2 (1993): 247–59. http://dx.doi.org/10.1016/0021-9673(93)80008-v.

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8

Faraji, Mohammad, and Ali Farajtabar. "Solvatochromism of naringenin in aqueous alcoholic mixtures." Journal of the Serbian Chemical Society 81, no. 10 (2016): 1161–69. http://dx.doi.org/10.2298/jsc160327060f.

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The spectral change of naringenin was studied by Uv-vis spectrophotometric method in binary mixtures of water with methanol, ethanol and 1-propanol at 25?C. The effect of solvent was investigated by analysis of electron transition energy at the maximum absorption wavelength as a function of Kamlet and Taft parameters of mixtures by means of linear solvation energy relationships. The nonlinear response of solvatochromism was explained based on solute-solvent and solvent-solvent interactions. The possible preferential solvation of naringenin by each of solvents was studied through a modified pre

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9

Lowrey, Alfred H., Christopher J. Cramer, Joseph J. Urban, and George R. Famini. "Quantum chemical descriptors for linear solvation energy relationships." Computers & Chemistry 19, no. 3 (1995): 209–15. http://dx.doi.org/10.1016/0097-8485(94)00058-m.

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10

Jin, Y., L. H. Yan, M. J. Jin, Y. D. Cheng, and K. H. Row. "Linear Solvation Energy Relationship of Some Aromatic Compounds in RP-HPLC." Asian Journal of Chemistry 25, no. 7 (2013): 3621–24. http://dx.doi.org/10.14233/ajchem.2013.13682.

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11

Niederquell, Andreas, and Martin Kuentz. "Biorelevant Drug Solubility Enhancement Modeled by a Linear Solvation Energy Relationship." Journal of Pharmaceutical Sciences 107, no. 1 (2018): 503–6. http://dx.doi.org/10.1016/j.xphs.2017.08.017.

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12

Khattab, Muhammad, Madeline Van Dongen, Feng Wang, and Andrew H. A. Clayton. "Solvatochromism and linear solvation energy relationship of the kinase inhibitor SKF86002." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 170 (January 2017): 226–33. http://dx.doi.org/10.1016/j.saa.2016.07.027.

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13

Leggett, Daniel C. "Comments on “Solvatochromic Linear Solvation Energy Relationship in Describing Drug Solubilities”." Journal of Pharmaceutical Sciences 83, no. 7 (1994): 1065. http://dx.doi.org/10.1002/jps.2600830728.

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14

Panayiotou, Costas. "Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors." Liquids 4, no. 4 (2024): 663–88. http://dx.doi.org/10.3390/liquids4040037.

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A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models. This reformulation permits the extraction of valuable information on intermolecular interactions and its transfer in other LFER-type models, in acidity/basicity scales, or even in equation-of-state models. New molecular descriptors of electrostatic interactions are derived from the distribution of molecular surface charges obtained from COSMO-type quantum chemical calculations. The widely used and very successful Abraha

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15

Solomonov, Boris N., Mansur B. Khisamiev, and Mikhail I. Yagofarov. "Compensation Relationships in the Solvation Thermodynamics of Proton Acceptors in Aliphatic Alcohols." Liquids 5, no. 2 (2025): 17. https://doi.org/10.3390/liquids5020017.

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Solvent association and solute–solvent complexation are known to influence the relationship between the thermodynamic functions of solvation, known as the compensation relationship. Here, we accomplish a series of works devoted to the analysis of Gibbs energy–enthalpy relations in the systems with different capabilities of hydrogen bonding. The data on proton acceptors solvated in alcohols were collected, and the quantitative regularities in their solvation thermodynamics were established, depending on the binding degree in solution. The equations connecting the Gibbs energies and enthalpies o

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16

Quina, Frank H., Felix A. Carroll, and Daniel M. Cheuy. "A linear solvation energy relationship to predict vapor pressure from molecular structure." Journal of the Brazilian Chemical Society 16, no. 5 (2005): 1010–16. http://dx.doi.org/10.1590/s0103-50532005000600019.

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17

Jin, Y., Y. D. Cheng, K. H. Row, Y. S. Jin, Y. H. Xuan, and M. J. Jin. "Antioxidation Mechanisms of Catechin, Epicatechin and Quercetin Using Linear Solvation Energy Relationship." Asian Journal of Chemistry 25, no. 16 (2013): 8863–66. http://dx.doi.org/10.14233/ajchem.2013.14861.

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18

Shannigrahi, Mrinmoy, and Sanjib Bagchi. "Use of Fluorescence Probes for Characterization of Solvation Properties of Micelles: A Linear Solvation Energy Relationship Study." Journal of Physical Chemistry B 108, no. 46 (2004): 17703–8. http://dx.doi.org/10.1021/jp048696w.

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19

Endo, Satoshi, and Torsten C. Schmidt. "Partitioning properties of linear and branched ethers: Determination of linear solvation energy relationship (LSER) descriptors." Fluid Phase Equilibria 246, no. 1-2 (2006): 143–52. http://dx.doi.org/10.1016/j.fluid.2006.05.023.

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20

Priede, Elina, Sindija Brica, Eduards Bakis, Niklavs Udris, and Andris Zicmanis. "Ionic liquids as solvents for the Knoevenagel condensation: understanding the role of solvent–solute interactions." New Journal of Chemistry 39, no. 12 (2015): 9132–42. http://dx.doi.org/10.1039/c5nj01906k.

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The hydrogen bond basicityβof ionic liquids, as demonstrated by the NMR studies and the Kamlet–Taft linear solvation energy relationship, was confirmed to be the dominant solvent descriptor determining the rate of the Knoevenagel condensation.

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21

Famini, George R., Denise Aguiar, Marvin A. Payne, Ryan Rodriquez, and Leland Y. Wilson. "Using the theoretical linear energy solvation energy relationship to correlate and predict nasal pungency thresholds." Journal of Molecular Graphics and Modelling 20, no. 4 (2002): 277–80. http://dx.doi.org/10.1016/s1093-3263(01)00124-3.

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22

Vijayabharathi, Dharanipragada, and Prerepa Manikyamba. "Linear Solvation Energy Relationship (Lser) in the Allylation of 2-Mercapto-1-Methylimidazole." Progress in Reaction Kinetics and Mechanism 34, no. 2 (2009): 155–63. http://dx.doi.org/10.3184/146867809x452613.

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23

Lee, Sun Bok. "A New Linear Solvation Energy Relationship for the Solubility of Liquids in Water." Journal of Pharmaceutical Sciences 85, no. 3 (1996): 348–50. http://dx.doi.org/10.1021/js950228y.

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24

Wang, Tao, Xiuyun Wang, and Richard L. Smith. "Modeling of diffusivities in supercritical carbon dioxide using a linear solvation energy relationship." Journal of Supercritical Fluids 35, no. 1 (2005): 18–25. http://dx.doi.org/10.1016/j.supflu.2004.10.014.

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25

Park, Jung Hag, Young Kyu Lee, Jin Soon Cha, et al. "Correlation of gas–liquid partition coefficients using a generalized linear solvation energy relationship." Microchemical Journal 80, no. 2 (2005): 183–88. http://dx.doi.org/10.1016/j.microc.2004.07.014.

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26

LOWREY, ALFRED H., GEORGE R. FAMEINI, VALERY LOUMBEV, LELAND Y. WILSON, and JEFFREY M. TOSK. "Modeling Drug-Melanin Interaction With Theoretical Linear Solvation Energy Relationships." Pigment Cell Research 10, no. 5 (1997): 251–56. http://dx.doi.org/10.1111/j.1600-0749.1997.tb00684.x.

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27

Rutan, Sarah C., Peter W. Carr, and Robert W. Taft. "Solvatochromic linear solvation energy relationships for gas-liquid partition coefficients." Journal of Physical Chemistry 93, no. 10 (1989): 4292–97. http://dx.doi.org/10.1021/j100347a075.

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28

Dürr, J., and G. Maurer. "Linear solvation energy relationship parameters of some pure liquid organic compounds from solvatochromic investigations." Fluid Phase Equilibria 186, no. 1-2 (2001): 123–49. http://dx.doi.org/10.1016/s0378-3812(01)00505-2.

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29

Quina, Frank H., Elena O. Alonso, and Joao P. S. Farah. "Incorporation of Nonionic Solutes into Aqueous Micelles: A Linear Solvation Free Energy Relationship Analysis." Journal of Physical Chemistry 99, no. 30 (1995): 11708–14. http://dx.doi.org/10.1021/j100030a014.

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30

Rodrigues, Magali A., Elena O. Alonso, Chang Yihwa, João P. S. Farah, and Frank H. Quina. "A Linear Solvation Free Energy Relationship Analysis of Solubilization in Mixed Cationic−Nonionic Micelles." Langmuir 15, no. 20 (1999): 6770–74. http://dx.doi.org/10.1021/la990207+.

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31

Shan, Sujie, Ying Zhao, Huan Tang, and Fuyi Cui. "Linear solvation energy relationship to predict the adsorption of aromatic contaminants on graphene oxide." Chemosphere 185 (October 2017): 826–32. http://dx.doi.org/10.1016/j.chemosphere.2017.07.062.

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32

Kipka, Undine, and Dominic M. Di Toro. "A linear solvation energy relationship model of organic chemical partitioning to dissolved organic carbon." Environmental Toxicology and Chemistry 30, no. 9 (2011): 2023–29. http://dx.doi.org/10.1002/etc.610.

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33

Mitchell, Clifford R., Nancy J. Benz, and Shuhong Zhang. "Characterization of stationary phases by a linear solvation energy relationship utilizing supercritical fluid chromatography." Journal of Separation Science 33, no. 19 (2010): 3060–67. http://dx.doi.org/10.1002/jssc.201000371.

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34

Ranjkesh, Amid, Meisam Hagh Parast, Olga Strzeżysz, Mohammad Sadegh Zakerhamidi, and Tae-Hoon Yoon. "New linear solvation energy relationships for empirical solvent scales using the Kamlet–Abboud–Taft parameter sets in nematic liquid crystals." RSC Advances 8, no. 40 (2018): 22835–45. http://dx.doi.org/10.1039/c8ra03701a.

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35

Sapkota, D., and N. P. Adhikari. "Diffusion coefficient and solvation free energy of sucrose in water: a molecular dynamics study." Journal of Nepal Physical Society 7, no. 4 (2021): 1–9. http://dx.doi.org/10.3126/jnphyssoc.v7i4.42924.

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In this work, we have carried out Molecular Dynamics Simulation technique to study the diffusion coefficients, radial distribution functions and solvation free energy of sucrose (C12H22O11) at different temperatures ranging from 298.15 K to 318.15 K. We have taken 2 molecules of sucrose in 1343 molecules of extended simple point charge (SPC/E) water model. The self-diffusion coefficients are obtained by applying linear best fit to the mean squaredisplacement (MSD) plot and binary diffusion coefficients are obtained by using Darken’s relation. Arrhenius equation has been used to show a linear r

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36

Marcus, Y. "Linear solvation energy relationships: a scale describing the "softness" of solvents." Journal of Physical Chemistry 91, no. 16 (1987): 4422–28. http://dx.doi.org/10.1021/j100300a044.

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37

McCann, Melissa M., and David S. Ballantine. "Characterization of amine functionalized stationary phases using linear solvation energy relationships." Journal of Chromatography A 837, no. 1-2 (1999): 171–85. http://dx.doi.org/10.1016/s0021-9673(99)00111-9.

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38

Mitchell, Clifford R., Daniel W. Armstrong, and Alain Berthod. "Could linear solvation energy relationships give insights into chiral recognition mechanisms?" Journal of Chromatography A 1166, no. 1-2 (2007): 70–78. http://dx.doi.org/10.1016/j.chroma.2007.07.078.

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39

Berthod, Alain, Clifford R. Mitchell, and Daniel W. Armstrong. "Could linear solvation energy relationships give insights into chiral recognition mechanisms?" Journal of Chromatography A 1166, no. 1-2 (2007): 61–69. http://dx.doi.org/10.1016/j.chroma.2007.07.079.

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40

Che, Yong, Koichi Tokuda, and Takeo Ohsaka. "Solvatochromic Linear Solvation Energy Relationships for Solubility of O2in Various Solvents." Bulletin of the Chemical Society of Japan 71, no. 3 (1998): 651–56. http://dx.doi.org/10.1246/bcsj.71.651.

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41

Tian, M., B. Tang, and K. H. Row. "Retention Mechanism Based on Linear Solvation Energy Relationships to RP-HPLC." Asian Journal of Chemistry 25, no. 2 (2013): 589–94. http://dx.doi.org/10.14233/ajchem.2013.12933.

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42

Liu, Tao, and Tomas Öberg. "Modelling of partition constants: linear solvation energy relationships or PLS regression?" Journal of Chemometrics 23, no. 5 (2009): 254–62. http://dx.doi.org/10.1002/cem.1224.

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43

Sýkora, David, Kristýna Řídká, Eva Tesařová, Květa Kalíková, Robert Kaplánek, and Vladimír Král. "Characterization of novel metallacarborane-based sorbents by linear solvation energy relationships." Journal of Chromatography A 1371 (December 2014): 220–26. http://dx.doi.org/10.1016/j.chroma.2014.10.081.

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44

Zakerhamidi, M. S., S. M. Seyed Ahmadian, and R. Kian. "The specific and nonspecific solvatochromic behavior of Sudan dyes in different solvents." Canadian Journal of Chemistry 93, no. 6 (2015): 639–47. http://dx.doi.org/10.1139/cjc-2014-0489.

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Absorption and fluorescence spectra of some Sudan dyes (Sudan III, Sudan IV, and Sudan Black B) were recorded in various solvents in the range of 300–800 nm at room temperature. The solvatochromic behavior of these substances and their solvent–solute interactions were analyzed by means of the linear solvation energy relationship concept suggested by Kamlet and Taft. The obtained results express the effect of solvation on the tautomerism and molecular configuration (geometry) of Sudan dyes in solvent media. Furthermore, analysis of solvent–solute interactions suggests different forms of resonan

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45

WIEDERKEHR, Nadir Ana. "A model for specific interactions of manganese-phthalocyanine in protic media." Eclética Química 24 (1999): 45–59. http://dx.doi.org/10.1590/s0100-46701999000100004.

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Extinction coefficients (e) changes of manganese phthalocyanine (Mn-Pc) were studied in different organic solvents and related to solvent polarity scales; (Kosower's values (Z), Dimroth's values (E T), donor numbers (DN) and linear solvation energy relationships (LSER) or linear free energy relationships (LFER));, theoretical molecular orbital calculations and ligand/solvent coordination processes in order to predict molecular interaction with the medium and identification of predominant intermolecular forces.

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46

Wiederkehr, Nadir Ana. "A model for specific interactions of manganese-phthalocyanine in protic media." Ecletica Quimica 24, no. 1 (1999): 45–59. http://dx.doi.org/10.26850/1678-4618eqj.v24.1.1999.p45-59.

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Extinction coefficients (e) changes of manganese phthalocyanine (Mn-Pc) were studied in different organic solvents and related to solvent polarity scales (Kosower's values (Z), Dimroth's values (ET), donor numbers (DN) and linear solvation energy relationships (LSER) or linear free energy relationships (LFER)), theoretical molecular orbital calculations and ligand/solvent coordination processes in order to predict molecular interaction with the medium and identification of predominant intermolecular forces.

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47

Yousefinejad, Saeed, Fatemeh Honarasa, and Hanieh Montaseri. "Linear solvent structure-polymer solubility and solvation energy relationships to study conductive polymer/carbon nanotube composite solutions." RSC Advances 5, no. 53 (2015): 42266–75. http://dx.doi.org/10.1039/c5ra05930e.

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48

Moustafa, N. E. "Characterization of retrograde condensate oil by inverse gas chromatography with linear solvation energy relationship modelling." Acta Chromatographica 22, no. 1 (2010): 57–67. http://dx.doi.org/10.1556/achrom.22.2010.1.4.

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49

Lagalante, Anthony F., Adam M. Clarke, and Thomas J. Bruno. "Modeling the Water-R134a Partition Coefficients of Organic Solutes Using a Linear Solvation Energy Relationship." Journal of Physical Chemistry B 102, no. 44 (1998): 8889–92. http://dx.doi.org/10.1021/jp9827431.

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50

Goss, Kai-Uwe. "Predicting the equilibrium partitioning of organic compounds using just one linear solvation energy relationship (LSER)." Fluid Phase Equilibria 233, no. 1 (2005): 19–22. http://dx.doi.org/10.1016/j.fluid.2005.04.006.

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