Supramolecular Chemistry Research Unit (SCRU)

Molecular Modeling and Computational Chemistry Research Group (MMCCRG)

Reaction mechanism investigations: Reaction equilibria of amino acids, peptides, polypeptides and their complexation with metal cations; Non-catalytic and catalytic reactions of olefins on zeolite, organometallic catalysts.

Investigations on nanomaterial and nanocatalysts: Molecular conformations of CNT, SNT, IINT and fullerenes, their functionalized compounds, reactions and their electronic, vibrational and physicochemical properties.

Supramolecular investigations and host–guest investigations: Recognition of carboxylate and dicarboxylates by azophenol–thiourea, calix[4]arene derivatives; Conformational geometries of sulfinylcalix[4]arene, sulfonylcalix[4]arene, thiacalix[4] arene, amino-thiacalix[4]arene, mercapto-thiacalix[4]arene and their metal cation complexes.

• National Nanotechnology Center, National Science and Technology Development Agency (NSTDA).
• Rachadapiseksompoch Research Fund, Chulalongkorn University.
• Thailand Research Fund (TRF).
• French Research Fellowship, French Government.
• Austrian Fellowship, Austria Government

Current Research Programs:

• Prediction of rate constants for reactions in solution;
• Thermodynamics applied to organic reaction mechanisms;
• Prediction of equilibrium constants;
• Mechanistic organic chemistry;

Publications:

1. Keawwangchai, S.; Tuntulani, T.; Ruangpornvisuti, V. "Molecular structures of 3,6-di(hexylthioureido)acridine conformers, their protonation, 1H NMR and IR analyses: Theoretical and experimental studies "J. Mol. Struct. in press.
2. Sang-aroon, W.; Ruangpornvisuti, V. "Conformational analysis of alkali metal complexes of aspartate dianion and their interactions in gas phase" J. Mo. Graph. Model. in press.
3. Ruangpornvisuti, V.; Supakornchailert, K.; Tungchitpienchai, C.; Wanno B. "Tautomerizations of 2-, 3- and 4-formylpyridine semicarbazone conformers in gas and aqueous phases" Struct. Chem. in press.
4. Wanno, B.; Du, A.J.; Ruangpornvisuti, V.; Smith, S.C. "Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study" Chem. Phys. Lett. 2007, 436, 218-223.
5. Navakhun, K.; Ruangpornvisuti, V. "A DFT study of chloride and hydroxide anions effects on deprotonations of 3,4-dichloro-2,5-diamido-substituted pyrrole derivatives"J. Mol. Struct. (Theochem) 2007, 806, 145-153.
6. Ruangpornvisuti, V.; Wanno, B.; "Molecular model for host-guest interaction of tetraamino-tert-butylthiacalix[4]arene and tetraamino-tert-butylcalix[4]arene receptors with carboxylate and dicarboxylate guests: An ONIOM study" J. Mol. Model. 2007, 13, 65-77.
7. Navakhun, K.; Ruangpornvisuti, V. "Molecular structures of 3,4-dichloro-2,5-diamido-substituted pyrrole anion dimers, their deprotonation reactions in systems with and without fluoride ion "J. Mol. Struct. (Theochem) 2006, 772, 23-30.
8. Wanno, B.; Ruangpornvisuti, V. "Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study" J. Mol. Struct. (Theochem) 2006, 775, 113-120.
9. Wanno, B.; Ruangpornvisuti, V. "DFT investigation of structures of nitrosamine isomers and their transformations in gas phase" J. Mol. Struct. (Theochem) 2006, 766, 159-164.
10. Ruangpornvisuti, V.; Supakornchailert, K.; Tungchitpienchai, C.; Wanno B. "A DFT Investigation on Molecular Structures of Semicarbazone Complexes with Co(II), Ni(II) and Zn(II) and Reaction Energies of Their Complexation" Struct. Chem. 2006, 17, 27-34.
11. Wanno, B.; Ruangpornvisuti, V. "An investigation of molecular structures of sulfonylcalix[4]arene, mercaptosulfonylcalix[4]arene and aminosulfonylcalix [4]arene, their proton affinities and complexation with zinc(II)" J. Mol. Struct. 2006, 787, 76-89.
12. Sang-aroon, W.; Ruangpornvisuti, V. "Conformational study of cationic, zwitterionic, anionic species of aspartic acid, water-added forms and their protonation. A DFT method" J. Mol. Struct. (Theochem) 2006, 758, 181-187.
13. Wanno, B.; Ruangpornvisuti, V. "Tautomeric and rotameric transformations of 4-methyl-3,6-pyridazinedione isomers" Chem. Phys. Lett. 2005, 415, 176-182.
14. Rungnim, C.; Ruangpornvisuti, V. "A density functional study of propylene glycol conversion to propanal and propanone of various acid-catalyzed reaction models: A water-addition effect" J. Comput. Chem. 2005, 26, 1592-1599.
15. Thipyapong, K.; Yasarawan, N.; Wanno, B.; Arano, Y.; Ruangpornvisuti, V. " Conformational investigation of N,N?-propylene bis(benzohydroxamamide), its oxotechnetium(v) and oxorhenium (v) complexes and determination of their reaction energies" J. Mol. Struct. (Theochem) 2005, 755, 45-53.
16. Rattanasumrit, A.; Ruangpornvisuti, V. "Theoretical study of conversion reactions of ketone to hydroxyalkylene in cluster models of zeolite H-ZSM-5" J. Mol. Catal. A Chem. 2005, 239, 68-75.
17. Thipyapong, K.; Arano, Y., Ruangpornvisuti, V. "Conformational investigation of benzylhydroxamamamide, its oxotechnetium(V) complexes and determination of their reaction energies" J. Mol. Struct. (Theochem) 2004, 676, 65-71.
18. Boonchoo, T.; Pulpoka, B.; Ruangpornvisuti, V. "Potonation and energetical investigations of calyx[4]-cyclen-benzo-crown-6 and its complexes with zinc and copper" Bull. Korean Chem. Soc. 2004, 25, 819-822.
19. Chantarasiri, N.; Ruangpornvisuti, V.; Muangsin, N.; Detsen, H.; Mananunsap, T.; Batiya, C.; Chaichit, N "Structure and physico-chemical properties of hexadentate Schiff base zinc complexes derived from salicylaldehydes and triethylenetetramine" J. Mol. Struct. 2004, 701, 93-103.
20. Ruangpornvisuti, V. "Conformational structures, proton affinity of p-tert-butylthiacalix[4]arene and its zinc complex" J. Mol. Struct. (Theochem) 2004, 683, 103-113.
21. Wanno, B.; Ruangpornvisuti, V. "Theoretical investigation of geometrical conformation, protonation of tetraamino-p-tert-butylthiacalix[4]arene and complexation with zinc. A comparative theoretical method" J. Mol. Struct. (Theochem) 2004, 685, 57-71.
22. Ruangpornvisuti, V. "Recognition of carboxylate and dicarboxylates by azophenol-thiourea derivatives: A theoretical host-guest investigation" J. Mol. Struct. (Theochem) 2004, 686, 47-55.
23. Ruangpornvisuti, V.; Wanno, B. "A DFT investigation of conformational geometries and interconversion equilibria of phenylthiosemicarbazone and its complexation with zinc" J. Mol. Model. 2004, 10, 418-426.
24. Wanno, B.; Sang-aroon, W.; Tuntulani, T.; Polpoka, B.; Ruangpornvisuti, V. "Conformational and energetical structures of sulfonylcalix[4] arene, p-tert-butylsulfonylcalix[4]arene and their zinc complexes" J. Mol. Struct. (Theochem) 2003, 629, 137-150.
25. Tuntulani, T.; Thavornyutikarn, P.; Poompradub, S.; Jaiboon, N.; Ruangpornvisuti, V.; Chaichit, N.; Asfari, Z.; Vicens, J. "Synthesis of Tripodal Aza Crown Ether Calix[4]arenes and Their Supramolecular Chemistry with Transition-, Alkali Metal Ions and Anions" Tetrahedron 2002, 58, 10277-10285.
26. Ruangpornvisuti, V.; Pulpoka, B.; Tuntulani, T; Thipyapong, K. and Suksai, C. "Conformational Investigations of HMPAO Isomers and Their Zinc(II) Complexes" Bull. Korean Chem. Soc. 2002, 23(4), 555-562.
27. Tuntulani, T.; Tumcharern, G.; Ruangpornvisuti, V. "Recognition studies of a pyridine-pendant calix[4]arene with neutral molecules: Effects of non-covalent interactions on supramolecular structures and stabilities" J. Incl. Phenom. 2001, 39, 47-53.
28. Sukwattanasinitt, M.; Rojanathanes, R.; Tuntulani, T.; Sritana-Anant, Y.; Ruangpornvisuti, V. "Synthesis of stilbene crown ether p-tert-butylcalix[4]arenes" Tetrahedron Letters 2001, 42, 5291-5293.
29. Tuntulani, T.; Poompradub, S.; Thavornyutikarn, P.; Jaiboon, N.; Ruangpornvisuti, V.; Chaichit, N.; Asfari, Z.; Vicens, "Aza crown ether calix[4]arenes containing cation and anion binding sites: effects of metal ions towards anion binding ability" J. Tetrahedron Letters 2001, 42, 5541-5544.
30. Navakun, K.; Tuntulani, T. and Ruangpornvisuti, V. "p-tert-Butylcalix[4]arene Derivatives Containing Azathiol Receptors and Their Recognition towards Hg(II)" J. Incl. Phenom. 2000, 38, 113-122.
31. Pulpoka, B.; Jamkratoke, M.; Tuntulani, T. and Ruangpornvisuti, V. " Synthesis of 1,3-Alternate Calix[4]-Cyclen-Benzo-Crown-6 as a Hard-Soft Receptor" Tetrahedron Letters 2000, 41, 9167-9171.
32. Tuntulani, T.; Ruangpornvisuti, V.; Tantikunwatthana, N.; Ngampaiboonsombut, O.; Seangprasertkij-Magee, R.; Asfari, Z.; and Vicens, J. "Synthesis of the Tripodal-Amine Capped Benzo Crown p-tert-Butylcalix[4]arene and Its Host-Guest Chemistry" Tetrahedron Letters 1997, 38, 3985-3988.
33. Thipyapong, K., Thongyoi, C., Poramatikul, N., Sangsuriyan, J., Kullaprawitthaya, U., Kongpetch, P., Ruangpornvisuti, V.W. "The influence of copper (II) ion on the complex of 99mTc-MAG3" J. Labelled Compd. Radiopharm. 1994, 35, 69-71.
34. Ruangpornvisuti,V. "Basicity of N-Acetyl-l-Histidine and Stability of Its Complexes with Divalent Metal Ions" Bull. Sing. N.I. Chem. 1990, 18, 131-135.
35. Ruangpornvisuti,V.; Probst, M.M.; Rode, B.M. "Magnesium and Lithium Complexation by 1,4,7,10-Tetraazacyclododecane" Inorg. Chim. Acta, 1988, 144, 21-23.
36. Ruangpornvisuti,V.; Probst, M.M.; Rode, B.M. "A Monte Carlo study on a Magnesium Cyclen Complex" Z. Naturforsch. 1988, 43a, 797-800.
37. Ruangpornvisuti,V.; Probst, M.M.; Rode, B.M. "The Interaction of Magnesium Cyclen Complex with Water" Z. Naturforsch. 1987, 42a, 871-874.
38. Ruangpornvisuti,V.; Probst, M.M; Rode, B.M. "MoteCarlo Study on the Hydration of a Macrocyclic Magnesium Complex" Inorg. Chim. Acta 1987, 134, 297-302.
39. Ruangpornvisuti,V.; Probst, M.M.; Rode, B.M. "On the Additivity of Intermolecular Potential Function in Ion/Neutral Molecule Interactions" Inter. J. Mass Spect. and Ion Proc. 1986, 71, 283-286.
40. Ruangpornvisuti, V.; Tomapatanaget, B. "Determination of Acidity and Basicity Constants of Polyaspartic Acids by Potentiometric Titrations" J. ScienceAsia 28(2002), 199-204.
41. Sukwattanasinitt, M: Rojanathanes, Tuntulani, T.; Ruangpornvisuti, V. "Selective Oxidation of 25,27-Di-(3'-formylphenoxyyethoxy)-p-tert-butylcalix[4]arene" J. Science Asia 2002, 28(1), 25-28.
42. Veravong, S.; Ruangpornvisuti, V.; Pipoosananakaton, B.; Sukwattanasinitt, M. and Tuntulani, T. "Synthesis of Tetraalkylated Calix[4]arenes ans Studies of Their Conformattional Behaviors" J. ScienceAsia 2000, 26, 163.
43. Suwattanamala, E.; Tuntulani, T. and Ruangpornvisuti, V. "Quantum Chemical Investigations on Stabilities of Protonated Species of 25,27-{2,2'-[2,2'-((2,5,8-Triaza)nonyl)diphenoxyl]diethyl}-p-tert-butylcalix[4]arene " J. ScienceAsia 1999, 25, 207.
44. Ruangpornvisuti, V.; Thammapattanakij, B."Acidity and Basicity Study of Aspartic Acid Compounds by Potentiometric Titration" J .Sci. Fac. CMU, 1998, 25(1), 34.
45. Suwattanamala, E.; Ruangpornvisuti, V. ; Magee-Seangprasertkij, R. and Arnaud-Neu, F. "A Potentiometric Study of Basicity of 25,27-{2,2'-[2,2'-((2,5,8-Triaza)nonyl)diphenoxyl] diethyl}-p-tert-butylcalix[4]arene in Methanol" J. Sci. Res. Chula. Univ., 1997, 22(2), 43.
46. Ruangpornvisuti, V. ; Kongnoi, A.; and Tumrai, K. "A Study of Complexation between Copper(II) and Pyrrole-2-Carboxylic Acid in Methanol by Potentiometric Titration" J.Sci.Res.Chula.Univ., 1996, 21(2), 95.
47. Ruangpornvisuti, V.; Magee R.S.; Arnaud-Neu, F. "A Potentiometric Study of Complexation between Zinc(II) Ion and Diza Crown-p-tert-Butyl Calix[4]arene in Methanol" J.Sci.Res.Chula.Univ., 1993 , 18, 89.
48. Ruangpornvisuti, V. " Investigation on Protonation of N-Acetyl-l-Alanine by Quantum Chemical Calculations" J.Sci.Soc.Thailand, 1991, 17, 151.
49. Ruangpornvisuti, V. "Determination of Acidity and Basicity Constants of Various N-Acetyl- Peptide Compounds" J.Sci.Soc.Thailand, 1991, 17, 141.
50. Ruangpornvisuti,V.; Watcharachanchai,B.; Aengmaitrepirom,W. "A Study of Deprotonation and Protonation Equilibria of N-Acetyl-l-Glycine, N-Acetyl-l-Proline and N-Acetyl-l-Lysine" J.Sci.Res.Chula.Univ., 1991, 16, 121.
51. Ruangpornvisuti, V.; Sangsoontorn,T. "Interaction Potential between Beryllium(II) Ion and Ammonia Derived from Ab-Initio Calculations, J.Sci.Soc.Thailand, 1990, 16,43.
52. Ruangpornvisuti, V. "Non-Iteration Least-Squares Treatment of an Analytical Pair Potential Function for Computer Simulation" J.Sci.Res.Chula.Univ.,1988,13(2),111.
53. Ruangpornvisuti, V. "Quantum Chemical Investigation of Hydrogen-Bonded Species of Acetic Acid" J. Sci. Soc. Thailand, 1988, 14, 147.
54. Dhabanandana, S; Ruangpornvisuti,V. "A Study of Hydrogen-Bonded Species of Acetic Acid in Water" J.Sci.Soc.Thailand, 1988, 14, 141.
55. Rode, M.B. ; Ruangpornvisuti,V.; Hannongbua, S. "The Role of Solvation for the Macrocyclic Effect" J.Sci.Soc. Thailand, 1987, 13, 47.