How to cite this paper
APA: Khalili, B & Rimaz, M. (2016). Theoretical calculations of the relative pKa values of some selected aromatic arsonic acids in water using density functional theory. Current Chemistry Letters, 5(1), 7-18.
Chicago/Turabian: Khalili, B & Rimaz, M. 2016. "Theoretical calculations of the relative pKa values of some selected aromatic arsonic acids in water using density functional theory." Current Chemistry Letters 5, no. 1 (2016): 7-18.
AMA: Khalili, B & Rimaz, M. Theoretical calculations of the relative pKa values of some selected aromatic arsonic acids in water using density functional theory. Current Chemistry Letters. 2016;5(1):7-18.
References
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2. Dilda P. J., Hogg P. J. (2007) Arsenical-based cancer drugs. Cancer Treat. Rev., 33 (6) 542-564.
3. Lehmann S., Bengtzen S., Paul A., Christensson B., Paul C. (2001) Effects of arsenic trioxide (As2O3) on leukemic cells from patients with non-M3 acute myelogenous leukemia: studies of cytotoxicity, apoptosis and the pattern of resistance. Eur. J. Haematol., 66 (6) 357-364.
4. Hu J., Fang J., Dong Y., Chan S. J., Chen Z. (2005) Arsenic in cancer therapy. Anti-Cancer Drugs., 16 (2) 119-127.
5. Saskai T., Yokagawa M., Wykoff D. E., Ritichie L. S. (1956) Asymptomatic amebiasis; treatment with atabrine in combination with carbarsone or chiniofon. United States Armed Forces medical journal, 7, 363–368.
6. Radke R. A. (1955) Ameboma of the intestine: an analysis of the disease as presented in 78 collected and 41 previously unreported cases. Ann. Intern. Med., 48 (5) 1048–1066.
7. Hoekenga M. T. (1951) A comparison of aureomycin and carbarsone in the treatment of intestinal amebiasis. Am. J. Trop. Med. Hyg., 31 (4) 423–425.
8. Ramadian D., Cline D. J., Bai S., Thorpe C., Schneider J. P. (2007) Effects of As(III) Binding on B-Hairpin Structure. J. Am. Chem. Soc., 129 (10) 2981-2988.
9. Spuches A. M., Kruszyna H. G., Rich A. M., Wilcox D. E. (2005) Thermodynamics of the As(III)?Thiol Interaction:? Arsenite and Monomethylarsenite Complexes with Glutathione, Dihydrolipoic Acid, and Other Thiol Ligands. Inorg. Chem., 44 (8) 2964-2972.
10. Salerno M., Garnier-Suillerot A. (2003) Resistance to Arsenic- and Antimony-Based Drug. Bioinorg. Chem. And Applications, 1 (2) 189-198.
11. Lloyd N. C., Morgan H. W., Nicholson B. K., Ronimus R. S. (2005) The Composition of Ehrlich & apos; s Salvarsan: Resolution of a Century-Old Debate. Angew. Chem. Int. Ed., 44 (6) 941-944.
12. Lloyd N. C., Morgan H. W., Nicholson B. K., Ronimus R. S. (2008) Substituted phenylarsonic acids; structures and spectroscopy. Journal of Organometallic Chemistry. 693 (14) 2443–2450.
13. Levander O. A. (1977) Biological effects of arsenic on plants and animals: Domestic animals: Phenylarsonic feed additives". Arsenic: Medical and Biological Effects of Environmental Pollutants. Washington DC: National Academies Press.149–151.
14. Mcdougald L. R. (2005) Blackhead disease (histomoniasis) in poultry: a critical review. Avian Dis., 49 (4) 462-476.
15. Miller J. F. (1937) A New Reagent for the Detection of Cerium. Ind. Eng. Chem. Anal. Ed., 9 (4) 181–182.
16. Magill A. M., Yates B. F. (2004) An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation. Aust. J. Chem., 57 (12) 1205-1210.
17. Magill A. M., Cavell K. J., Yates B. F. (2004) Basicity of nucleophilic carbenes in aqueous and nonaqueous solvents-theoretical predictions. J. Am. Chem. Soc., 126 (28) 8717-8724.
18. Fu Y., Liu L., Yu H-Z., Wang Y., Guo Q-X. (2005) Quantum-chemical predictions of absolute standard redox potentials of diverse organic molecules and free radicals in acetonitrile. J. Am. Chem. Soc., 127 (19) 7227-7234.
19. Namazian M., Halvani S. (2006) Calculations of pKa values of carboxylic acids in aqueous solution using density functional theory. J. Chem. Thermodynamics. 38 (12) 1495–1502.
20. Marie Toth A., Liptak M. D., Philips D. L., Shields G. C. (2001) Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods. J. Chem. Phys., 114 (10) 4595-4606.
21. Kheirjou S., Abedin A., Fattahi A. (2012) Theoretical descriptors response to the calculations of the relative pKa values of some boronic acids in aqueous solution: A DFT study. Computational and Theoretical Chemistry, 1000, 1–5.
22. Ohno K., Kamiya N., Asakawa N., Inoune Y., Sakurai M. (2001) Application of an integrated MOZYME+DFT method to pKa calculations for proteins. Chem. Phys. Lett., 341 (3) 387-392.
23. Smith B. J., Radom L. (1991) Evaluation of accurate gas-phase acidities. J. Phys. Chem., 95 (26) 10549-10551.
24. Josefredo R., Plliego Jr. (2003) Thermodynamic cycles and the calculation of pKa. Chem. Phys. Lett., 367, 145–149.
25. Ding F., Smith J. M., Wang H. (2009) First-principles calculation of pKa values for organic acids in nonaqueous solution. J. Org. Chem., 74 (7) 2679–2691.
26. Silva C. O., Da silva E. C., Nascimento M. A. C. (2000) Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids. J. Phys. Chem., A, 104 (11) 2402-2409.
27. Delgado E. (2009) DFT calculation of pKa’s for dimethoxypyrimidinylsalicylic based herbicides. Chemical Physics Letters, 471, 133-135.
28. Bryantsev V. S. (2013) Predicting the stability of aprotic solvents in Li-air batteries: pKa calculations of aliphatic C–H acids in dimethyl sulfoxide. Chemical Physics Letters, 558, 42-47.
29. Adam K. R. (2002) New Density Functional and Atoms in Molecules Method of Computing Relative pKa Values in Solution. J. Phys. Chem. A, 106 (49) 11963–11972.
30. Chen I-Jen., Alexander D., MacKerell Jr. (2000) Computation of the influence of chemical substitution on the pK a of pyridine using semiempirical and ab initio methods. Theoretical Chemistry Accounts, 103 (6) 483-494.
31. Klamt A., Eckert F. , Diedenhofen M. (2003) First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO?RS Reveal an Inconsistency in the Slope of the pKa Scale. J. Phys. Chem. A, 107 (44) 9380–9386.
32. Ho J., Coote M. L. (2010) A universal approach for continuum solvent pK a calculations: are we there yet?. Theoretical Chemistry Accounts, 125 (1-2) 3-21.
33. BryantsevV. S., Diallo M. S., Goddard W. A. (2007) pKa Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson?Boltzmann Continuum Solvent Model. J. Phys. Chem. A, 111 (20) 4422–4430.
34. Verdolino V., Cammi R., Munk B. H., Schlegel H. B. (2008) Calculation of pKa Values of Nucleobases and the Guanine Oxidation Products Guanidinohydantoin and Spiroiminodihydantoin using Density Functional Theory and a Polarizable Continuum Model. J. Phys. Chem. B, 112 (51) 16860–16873.
35. Brown T. N., Mora-Diez N. (2006) Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 1). J. Phys. Chem. B, 110 (18) 9270–9279.
36. Lu H., Chen X., Zhan C. G. (2007) First-Principles Calculation of pKa for Cocaine, Nicotine, Neurotransmitters, and Anilines in Aqueous Solution. J. Phys. Chem. B, 111 (35) 10599–10605.
37. Sutton C. C. R., Franks G. V., Silva G. (2012) First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules. J. Phys. Chem. B, 116 (39) 11999–12006.
38. Ali S. T., Karamat S., Kona J., Fabian W. M. F. (2010) Theoretical Prediction of pKa Values of Seleninic, Selenenic, Sulfinic, and Carboxylic Acids by Quantum-Chemical Methods. J. Phys. Chem. A, 114 (47) 12470–12478.
39. Rebollar-Zepeda A. M., Galano A. (2012) First principles calculations of pKa values of amines in aqueous solution: Application to neurotransmitters. International Journal of Quantum Chemistry, 112 (21) 3449–3460.
40. Sastre S., Casasnovas R., Mu?oz F., Frau J. (2014) Isodesmic reaction for pK a calculations of common organic molecules. Highlights in Theoretical Chemistry, 5, 51-58.
41. Zeng Y., Qian H., Chen X., Li Z., Yu S., Xiao X. (2010) Thermodynamic Estimate of pKa Values of the Carboxylic Acids in Aqueous Solution with the Density Functional Theory. Chinese Journal of Chemistry, 28 (5) 727–733.
42. Silva C. O., da Silva E. C., Nascimento M. A. C. (2003) Comment on ‘Thermodynamic cycles and the calculation of pKa’. Chem. Phys. Lett., 381, 244-245.
43. Najdian A., Shakourian-Fard M., Fattahi A. (2014) Cooperativity effects of intramolecular OH…O interactions on pKa values of polyolalkyl sulfonic acids in the gas phase and solution: a density functional theory study. J. Phys. Org. Chem., 27 (7) 604-612.
44. Poliak P. (2014) The DFT calculations of pKa values of the cationic acids of aniline and pyridine derivatives in common solvents. Acta Chimica Slovaca, 7 (1) 25-30.
45. Chipman D. M. (2002) Computation of pKa from Dielectric Continuum Theory. J. Phys. Chem. A, 106 (32) 7413–7422.
46. Namazian M., Heidary H. (2003) Ab initio calculations of pKa values of some organic acids in aqueous solution. J. Mol. Struct., 620 (2) 257–263.
47. Scharnagl C., Raupp-Kossmann R. A. (2004) Solution pKa Values of the Green Fluorescent Protein Chromophore from Hybrid Quantum-Classical Calculations. J. Phys. Chem. B, 108 (1) 477- 489.
48. Liptak M. D., Shields G. C. (2001) Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods. J. Am. Chem. Soc., 123 (30) 7314-7419.
49. Liptak M. D., Gross K. C., Seybold P. G., Feldgus S., Shields G. C. (2002) Absolute pKa determinations for substituted phenols. J. Am. Chem. Soc., 124 (22) 6421-6427.
50. Ding F., Smith J. M., Wang H. (2009) First-principles calculation of pKa values for organic acids in nonaqueous solution. J. Org. Chem., 74 (7) 2679–2691.
51. Namazian M., Siahrostami S., Noorbala M. R., Coote M. L. (2006) Calculation of two electron reduction potentials for some quinine derivatives in aqueous solution using M?ller–Plesset perturbation theory. J. Mol. Struct.: Theochem., 759 (1) 245–247.
52. Namazian M., Kalantary-Fotooh F., Noorbala M. R., Searles D. J., Coote M. L. (2006) M?ller Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids. J. Mol. Struct.: Theochem, 758 (2-3) 275–278.
53. Schmidt M. W., Baldridge K. K., Boatz J. A., Elbert S. T., Gordon M. S., Jensen J. H., Koseki S., Matsunaga N., Nguyen K. A., Su S. J., Windus T. L., Dupuis M., Montgomery J. A. (1993) General Atomic and Molecular Electronic Structure System. J. Comput. Chem., 14 (11) 1347-1363.
54. National Research Council (1999) Arsenic in Drinking Water. Washington, DC: The National Academies Press.
55. Macintyre J. E. (1994) Dictionary of organometallic compounds, Chapman & Hall, Vol 2.
56. Aylett B. J. (1979) Organometallic Compounds The Main Group Elements Vol 1 Part II Chapman and Hall London. Ch 7, 390-507.
57. Gross K. C., Seybold P. G., Hadad C. M. (2002) Comparison of different atomic charge schemes for predicting pKavariations in substituted anilines and phenols. Int J Quantum Chem, 90 (1) 445–458.
58. Hollingsworth C. A., Seybold P. G., Hadad C. M. (2002) Substituent effects on the electronic structure and pKa of benzoic acid. Int. J. Quantum Chem., 90 (4-5) 1396–1403.
2. Dilda P. J., Hogg P. J. (2007) Arsenical-based cancer drugs. Cancer Treat. Rev., 33 (6) 542-564.
3. Lehmann S., Bengtzen S., Paul A., Christensson B., Paul C. (2001) Effects of arsenic trioxide (As2O3) on leukemic cells from patients with non-M3 acute myelogenous leukemia: studies of cytotoxicity, apoptosis and the pattern of resistance. Eur. J. Haematol., 66 (6) 357-364.
4. Hu J., Fang J., Dong Y., Chan S. J., Chen Z. (2005) Arsenic in cancer therapy. Anti-Cancer Drugs., 16 (2) 119-127.
5. Saskai T., Yokagawa M., Wykoff D. E., Ritichie L. S. (1956) Asymptomatic amebiasis; treatment with atabrine in combination with carbarsone or chiniofon. United States Armed Forces medical journal, 7, 363–368.
6. Radke R. A. (1955) Ameboma of the intestine: an analysis of the disease as presented in 78 collected and 41 previously unreported cases. Ann. Intern. Med., 48 (5) 1048–1066.
7. Hoekenga M. T. (1951) A comparison of aureomycin and carbarsone in the treatment of intestinal amebiasis. Am. J. Trop. Med. Hyg., 31 (4) 423–425.
8. Ramadian D., Cline D. J., Bai S., Thorpe C., Schneider J. P. (2007) Effects of As(III) Binding on B-Hairpin Structure. J. Am. Chem. Soc., 129 (10) 2981-2988.
9. Spuches A. M., Kruszyna H. G., Rich A. M., Wilcox D. E. (2005) Thermodynamics of the As(III)?Thiol Interaction:? Arsenite and Monomethylarsenite Complexes with Glutathione, Dihydrolipoic Acid, and Other Thiol Ligands. Inorg. Chem., 44 (8) 2964-2972.
10. Salerno M., Garnier-Suillerot A. (2003) Resistance to Arsenic- and Antimony-Based Drug. Bioinorg. Chem. And Applications, 1 (2) 189-198.
11. Lloyd N. C., Morgan H. W., Nicholson B. K., Ronimus R. S. (2005) The Composition of Ehrlich & apos; s Salvarsan: Resolution of a Century-Old Debate. Angew. Chem. Int. Ed., 44 (6) 941-944.
12. Lloyd N. C., Morgan H. W., Nicholson B. K., Ronimus R. S. (2008) Substituted phenylarsonic acids; structures and spectroscopy. Journal of Organometallic Chemistry. 693 (14) 2443–2450.
13. Levander O. A. (1977) Biological effects of arsenic on plants and animals: Domestic animals: Phenylarsonic feed additives". Arsenic: Medical and Biological Effects of Environmental Pollutants. Washington DC: National Academies Press.149–151.
14. Mcdougald L. R. (2005) Blackhead disease (histomoniasis) in poultry: a critical review. Avian Dis., 49 (4) 462-476.
15. Miller J. F. (1937) A New Reagent for the Detection of Cerium. Ind. Eng. Chem. Anal. Ed., 9 (4) 181–182.
16. Magill A. M., Yates B. F. (2004) An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation. Aust. J. Chem., 57 (12) 1205-1210.
17. Magill A. M., Cavell K. J., Yates B. F. (2004) Basicity of nucleophilic carbenes in aqueous and nonaqueous solvents-theoretical predictions. J. Am. Chem. Soc., 126 (28) 8717-8724.
18. Fu Y., Liu L., Yu H-Z., Wang Y., Guo Q-X. (2005) Quantum-chemical predictions of absolute standard redox potentials of diverse organic molecules and free radicals in acetonitrile. J. Am. Chem. Soc., 127 (19) 7227-7234.
19. Namazian M., Halvani S. (2006) Calculations of pKa values of carboxylic acids in aqueous solution using density functional theory. J. Chem. Thermodynamics. 38 (12) 1495–1502.
20. Marie Toth A., Liptak M. D., Philips D. L., Shields G. C. (2001) Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods. J. Chem. Phys., 114 (10) 4595-4606.
21. Kheirjou S., Abedin A., Fattahi A. (2012) Theoretical descriptors response to the calculations of the relative pKa values of some boronic acids in aqueous solution: A DFT study. Computational and Theoretical Chemistry, 1000, 1–5.
22. Ohno K., Kamiya N., Asakawa N., Inoune Y., Sakurai M. (2001) Application of an integrated MOZYME+DFT method to pKa calculations for proteins. Chem. Phys. Lett., 341 (3) 387-392.
23. Smith B. J., Radom L. (1991) Evaluation of accurate gas-phase acidities. J. Phys. Chem., 95 (26) 10549-10551.
24. Josefredo R., Plliego Jr. (2003) Thermodynamic cycles and the calculation of pKa. Chem. Phys. Lett., 367, 145–149.
25. Ding F., Smith J. M., Wang H. (2009) First-principles calculation of pKa values for organic acids in nonaqueous solution. J. Org. Chem., 74 (7) 2679–2691.
26. Silva C. O., Da silva E. C., Nascimento M. A. C. (2000) Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids. J. Phys. Chem., A, 104 (11) 2402-2409.
27. Delgado E. (2009) DFT calculation of pKa’s for dimethoxypyrimidinylsalicylic based herbicides. Chemical Physics Letters, 471, 133-135.
28. Bryantsev V. S. (2013) Predicting the stability of aprotic solvents in Li-air batteries: pKa calculations of aliphatic C–H acids in dimethyl sulfoxide. Chemical Physics Letters, 558, 42-47.
29. Adam K. R. (2002) New Density Functional and Atoms in Molecules Method of Computing Relative pKa Values in Solution. J. Phys. Chem. A, 106 (49) 11963–11972.
30. Chen I-Jen., Alexander D., MacKerell Jr. (2000) Computation of the influence of chemical substitution on the pK a of pyridine using semiempirical and ab initio methods. Theoretical Chemistry Accounts, 103 (6) 483-494.
31. Klamt A., Eckert F. , Diedenhofen M. (2003) First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO?RS Reveal an Inconsistency in the Slope of the pKa Scale. J. Phys. Chem. A, 107 (44) 9380–9386.
32. Ho J., Coote M. L. (2010) A universal approach for continuum solvent pK a calculations: are we there yet?. Theoretical Chemistry Accounts, 125 (1-2) 3-21.
33. BryantsevV. S., Diallo M. S., Goddard W. A. (2007) pKa Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson?Boltzmann Continuum Solvent Model. J. Phys. Chem. A, 111 (20) 4422–4430.
34. Verdolino V., Cammi R., Munk B. H., Schlegel H. B. (2008) Calculation of pKa Values of Nucleobases and the Guanine Oxidation Products Guanidinohydantoin and Spiroiminodihydantoin using Density Functional Theory and a Polarizable Continuum Model. J. Phys. Chem. B, 112 (51) 16860–16873.
35. Brown T. N., Mora-Diez N. (2006) Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 1). J. Phys. Chem. B, 110 (18) 9270–9279.
36. Lu H., Chen X., Zhan C. G. (2007) First-Principles Calculation of pKa for Cocaine, Nicotine, Neurotransmitters, and Anilines in Aqueous Solution. J. Phys. Chem. B, 111 (35) 10599–10605.
37. Sutton C. C. R., Franks G. V., Silva G. (2012) First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules. J. Phys. Chem. B, 116 (39) 11999–12006.
38. Ali S. T., Karamat S., Kona J., Fabian W. M. F. (2010) Theoretical Prediction of pKa Values of Seleninic, Selenenic, Sulfinic, and Carboxylic Acids by Quantum-Chemical Methods. J. Phys. Chem. A, 114 (47) 12470–12478.
39. Rebollar-Zepeda A. M., Galano A. (2012) First principles calculations of pKa values of amines in aqueous solution: Application to neurotransmitters. International Journal of Quantum Chemistry, 112 (21) 3449–3460.
40. Sastre S., Casasnovas R., Mu?oz F., Frau J. (2014) Isodesmic reaction for pK a calculations of common organic molecules. Highlights in Theoretical Chemistry, 5, 51-58.
41. Zeng Y., Qian H., Chen X., Li Z., Yu S., Xiao X. (2010) Thermodynamic Estimate of pKa Values of the Carboxylic Acids in Aqueous Solution with the Density Functional Theory. Chinese Journal of Chemistry, 28 (5) 727–733.
42. Silva C. O., da Silva E. C., Nascimento M. A. C. (2003) Comment on ‘Thermodynamic cycles and the calculation of pKa’. Chem. Phys. Lett., 381, 244-245.
43. Najdian A., Shakourian-Fard M., Fattahi A. (2014) Cooperativity effects of intramolecular OH…O interactions on pKa values of polyolalkyl sulfonic acids in the gas phase and solution: a density functional theory study. J. Phys. Org. Chem., 27 (7) 604-612.
44. Poliak P. (2014) The DFT calculations of pKa values of the cationic acids of aniline and pyridine derivatives in common solvents. Acta Chimica Slovaca, 7 (1) 25-30.
45. Chipman D. M. (2002) Computation of pKa from Dielectric Continuum Theory. J. Phys. Chem. A, 106 (32) 7413–7422.
46. Namazian M., Heidary H. (2003) Ab initio calculations of pKa values of some organic acids in aqueous solution. J. Mol. Struct., 620 (2) 257–263.
47. Scharnagl C., Raupp-Kossmann R. A. (2004) Solution pKa Values of the Green Fluorescent Protein Chromophore from Hybrid Quantum-Classical Calculations. J. Phys. Chem. B, 108 (1) 477- 489.
48. Liptak M. D., Shields G. C. (2001) Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods. J. Am. Chem. Soc., 123 (30) 7314-7419.
49. Liptak M. D., Gross K. C., Seybold P. G., Feldgus S., Shields G. C. (2002) Absolute pKa determinations for substituted phenols. J. Am. Chem. Soc., 124 (22) 6421-6427.
50. Ding F., Smith J. M., Wang H. (2009) First-principles calculation of pKa values for organic acids in nonaqueous solution. J. Org. Chem., 74 (7) 2679–2691.
51. Namazian M., Siahrostami S., Noorbala M. R., Coote M. L. (2006) Calculation of two electron reduction potentials for some quinine derivatives in aqueous solution using M?ller–Plesset perturbation theory. J. Mol. Struct.: Theochem., 759 (1) 245–247.
52. Namazian M., Kalantary-Fotooh F., Noorbala M. R., Searles D. J., Coote M. L. (2006) M?ller Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids. J. Mol. Struct.: Theochem, 758 (2-3) 275–278.
53. Schmidt M. W., Baldridge K. K., Boatz J. A., Elbert S. T., Gordon M. S., Jensen J. H., Koseki S., Matsunaga N., Nguyen K. A., Su S. J., Windus T. L., Dupuis M., Montgomery J. A. (1993) General Atomic and Molecular Electronic Structure System. J. Comput. Chem., 14 (11) 1347-1363.
54. National Research Council (1999) Arsenic in Drinking Water. Washington, DC: The National Academies Press.
55. Macintyre J. E. (1994) Dictionary of organometallic compounds, Chapman & Hall, Vol 2.
56. Aylett B. J. (1979) Organometallic Compounds The Main Group Elements Vol 1 Part II Chapman and Hall London. Ch 7, 390-507.
57. Gross K. C., Seybold P. G., Hadad C. M. (2002) Comparison of different atomic charge schemes for predicting pKavariations in substituted anilines and phenols. Int J Quantum Chem, 90 (1) 445–458.
58. Hollingsworth C. A., Seybold P. G., Hadad C. M. (2002) Substituent effects on the electronic structure and pKa of benzoic acid. Int. J. Quantum Chem., 90 (4-5) 1396–1403.