Isomerism (Topological Isomerism, Tautomerism, Constitutional Isomerism, Conformational Analysis, Substituent Effect)

Topological isomerism

  • J. Cz. Dobrowolski, On Homology Relation between Chemical Molecules, Croatica Chemica Acta, 82(2009)649-661..
  • J. Cz. Dobrowolski, A. P. Mazurek, Model Carbyne vs. Ideal and DNA Catenanes, J. Chem. Inf. Model., 45(2005)1030-1038.
  • J. Cz. Dobrowolski, Węzły i sploty DNA, Polimery 48(2003)3-15.
  • J. Cz. Dobrowolski, A. P. Mazurek, Model Carbyne Knots vs. Ideal Knots, J. Chem. Inf. Comp. Sci., 43(2003)861-869.
  • J. Cz. Dobrowolski, On the Classification of Topological Isomers: Knots, Links, Rotaxanes, etc., Croat. Chem. Acta., 76(2003)145-152.
  • J. Cz. Dobrowolski, On the Belt and Moebius Isomers of the Coronene Molecule, J. Chem. Inf. Comp. Sci. 42(2002)490-499.

Tautomerism

  • M. Jarończyk, J. Cz. Dobrowolski, The 1-Deazapurine Derivatives, Tautomerism, Substituent Effect, and Aromaticity. A computational Study, Comput. Theoret. Chem., 974 (2011)9-15.
  • G. Karpińska, A. P. Mazurek, J. Cz. Dobrowolski, On tautomerism and substituent effect in 8-hydroxyquinoline-derived medicine molecules, J. Mol. Struct. (Theochem), 961 (2010) 101-106
  • G. Karpińska, J. Cz. Dobrowolski, On tautomeric equilibria in the guanazole molecule. A DFT study, J. Mol. Struct. (Theochem), 853(2008)7-17.
  • M. Jarończyk, J. Cz. Dobrowolski, On Isomers and Tautomers of Nitro 1-deazapurine. A DFT Study, J. Mol. Struct. (Theochem), 858(2008)77-84.
  • W. P. Ozimiński, .P Garnuszek, E. Bednarek, J. Cz. Dobrowolski, The Pt(II) and Pt(IV) Complexes with Histamine, Inorg. Chim. Acta, 360(2007)1902-1914.
  • W. P. Ozimiński, J. Cz. Dobrowolski, On tautomerism, planarity, and vibrations of phospholes, Chem. Phys., 313(2005)123-132.
  • M. Jarończyk, J. Cz. Dobrowolski, A. P. Mazurek, Tautomerism of 1,3-diphospholes. A DFT study, Chem. Phys. Lett., 406(2005)173-178.
  • G. Karpińska, J. Cz. Dobrowolski, A. P. Mazurek, Theoretical Studies on Conformation and Tautomerism of Cimetidine Molecule, J. Mol. Struct., 645(2003)37-43.

Constitional isomerism

  • S. Ostrowski, M. H. Jamróz, J. E. Rode, J. Cz. Dobrowolski, On Stability, Chirality Measures, and Theoretical VCD Spectra of the Chiral C58X2 Fullerenes (X=N, B), J. Phys. Chem.
  • G. Karpinska, A. P. Mazurek, J. Cz. Dobrowolski,Hydroxyquinolines: constitutional isomers and tautomers, Comput. Theoret. Chem., 972 (2011) 48–56
  • M. H. Jamróz, R. Brzozowski, J. Cz. Dobrowolski, Search for IR spectral features of less-abundant diisopropylnaphthalenes based on comparison of theoretical and experimental spectra, Spectrochim. Acta A. Mol. Biomol. Spectr., 60(2004)371-375.
  • S. Ostrowski, J. Cz. Dobrowolski, M. H. Jamróz, R. Brzozowski, Equilibrium mixture of the diisopropylbenzenes: A DFT study, Catal. Commun., 5(2004)733-737.
  • R. Kołos, J. Cz. Dobrowolski, HCNCC-the possible isomer of cyanoacetylene, Chem. Phys. Lett., 369(2003)75-79.
  • J. Cioslowski, J. Cz. Dobrowolski, Structural Dependence of Thermodynamic Stability of Unbranched Catacondensed Benzenoid Hydrocarbons, Chem. Phys. Lett., 371(2003)317-320.
  • M. E. Jamróz, S. Gałka, J. Cz. Dobrowolski, On Dicyclopentadiene Isomers, J. Mol. Struct. (Theochem), 634(2003)225-233.
  • R. Brzozowski, J. Cz. Dobrowolski, M. H. Jamróz, Theoretical Estimation of Isomeric Composition of Cymenes in Equilibrium Mixture, Catal. Commun., (2002)141-144.
  • R. Brzozowski, J. Cz. Dobrowolski, M. H. Jamróz, W. Skupiński, Studies on Diisopropylnaphtalene Substitutional Isomerism, J. Mol. Catal. A Chemical, 170(2001)95-99.

Conformational Analysis

  • J. E. Rode, J. Cz. Dobrowolski, J. Sadlej,Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers, J. Mol. Model., 17(2011)961–970.
  • J. Cz. Dobrowolski, J. E. Rode, J. Sadlej, Ab initio simulations of the NMR spectra of β-alanine conformers, Comput. Theoret. Chem., 964(2011)148-154.
  • J. Cz. Dobrowolski, M. H. Jamróz, Robert Kołos, J. E. Rode, M. K. Cyrański, J. Sadlej, IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations, Phys. Chem. Chem. Phys., 12(2010) 10818–10830.

Substituent Effect

  • A. Mazurek, J. Cz. Dobrowolski, On Heteroatom Incorporation Effect on σ- and π-electron Systems. The sEDA(II) and pEDA (II) Descriptors, J. Org. Chem. 000(2012)000-000.
  • M. Roman, J. Cz. Dobrowolski, M. Baranska, Theoretical modeling of molecular spectra parameters of disubstituted diacetylenes, J. Chem. Inform. Model., 51(2011)283–295.
  • M. Jarończyk, J. Cz. Dobrowolski, The 1-Deazapurine Derivatives, Tautomerism, Substituent Effect, and Aromaticity. A computational Study, Comput. Theoret. Chem., 974 (2011)9-15.
  • W. P. Ozimiński, J. Cz. Dobrowolski, On the Substituent Effect. The Natural Population Analysis Approach, J. Phys. Org. Chem. 22(2009)769-778.
  • G. Karpińska, A. P. Mazurek, J. Cz. Dobrowolski, On tautomerism and substituent effect in 8-hydroxyquinoline-derived medicine molecules, J. Mol. Struct. (Theochem), 961 (2010) 101-106
  • W. P. Ozimiński, J. Cz. Dobrowolski, A. P. Mazurek, DFT studies on tautomerism of C5-substituted 1,2,3-triazoles, J. Mol. Struct., 651-653(2003)697-704.
  • W. P. Ozimiński, J. Cz. Dobrowolski, A. P. Mazurek, DFT studies on tautomerism of C5-substituted 1,2,4-triazoles, J. Mol. Struct. (Theochem), 680(2004)107-115.
  • M. Jarończyk, J. Cz. Dobrowolski, A. P. Mazurek, Theoretical studies on tautomerism and IR spectra of pyrazole derivative. J. Mol. Struct. (Theochem), 673(2004)17-28.
  • M. Kurzepa, J. Cz. Dobrowolski, A. P. Mazurek, Theoretical Studies on Tautomerism of C-5 Substituted Imidazole, J. Mol. Struct., 565-566(2001)107-113.