Department of Chemistry

1. G. Ghigo, G. Tonachini, P. Venturello "Ab initio theoretical investigation on the reactivity as bases of mixed LiMe/KOMe complexes. A model for Schlosser LICKOR superbase." Tetrahedron 1996, 52, 7053-7062. DOI: 10.1016/0040-4020(96)00310-9

2. J. Fossey, G. Ghigo, G. Tonachini, P. Venturello "Ab initio theoretical study of metallo-dehydrogenation and nucleophilic addition reactions of methyllithium and methylpotassium with crotonaldehyde dimethylacetal." Tetrahedron 1997, 53, 7937-7946. DOI: 10.1016/S0040-4020(97)00467-5

3. G. Ghigo, G. Tonachini, J. Fossey "Ab initio theoretical study of the reactivity as bases or nucleophiles of potassium and lithium methides." J. Phys. Org. Chem. 1997, 10, 885-897.  DOI: 10.1002/poc.955

4. G. Ghigo, G. Tonachini "Benzene oxidation in the troposphere. Theoretical investigation on the possible competition of three postulated reaction channels." J. Am. Chem. Soc. 1998, 120, 6753-6757.  DOI: 10.1021/ja973956r

5. G. Ghigo, G. Tonachini "Density Functional, Single and Multi-Reference Perturbation Theory study of the reaction ³Σ_g O ₂ + HOCH₂CH₂^• -> HOO^• + HOCH=CH₂, modeling an important step in tropospheric benzene oxidation." J. Chem. Phys. 1999, 110, 7298-7304.  DOI: 10.1063/1.478632

6. G. Ghigo, G. Tonachini "From benzene to muconaldehyde: Theoretical mechanistic investigation on some tropospheric oxidation channels." J. Am. Chem. Soc. 1999, 121, 8366-8372.  DOI: 10.1021/ja990552l

7. A. Maranzana, G. Ghigo, G. Tonachini "Diradical and peroxirane pathways in the [Π2+Π2] cycloaddition reactions of ¹Δ_g dioxygen with ethene, methyl vinyl ether, and butadiene: A Density Functional and Multi-Reference Perturbation Theory study." J. Am. Chem. Soc. 2000, 122, 1414-1423.  DOI: 10.1021/ja990805a

8. F. Motta, G. Ghigo, G. Tonachini "Oxidative degradation of benzene in the troposphere. Theoretical mechanistic study of the formation of unsaturated dialdehydes and dialdehyde epoxides." J. Phys. Chem. A 2002, 106, 4411-4422.  (IF=2.946) DOI: 10.1021/jp015619h

9. A. Maranzana, G. Ghigo, G. Tonachini "Mechanistic significance of perepoxide trapping experiments, with epoxide detection, in ¹Δ_g dioxygen reactions with alkenes." J. Org. Chem. 2003, 68, 3125-3129.  (IF=4.450) DOI: 10.1021/jo0266238

10. G. Ghigo, A. Maranzana, G. Tonachini "Combustion and atmospheric oxidation of hydrocarbons: Theoretical study of the methyl peroxyl self-reaction." J. Chem. Phys. 2003, 118, 10575-10583.  (IF=3.333) DOI: 10.1063/1.1574316

11. A. Maranzana, G. Ghigo, G. Tonachini "The ¹Δ_g dioxygen ene reaction with propene: A Density Functional and Multireference Perturbation Theory mechanistic study." Chem. Eur. J. 2003, 9, 2616-2626.  (IF=5.925) DOI: 10.1002/chem.200204522

12. C. Carra, G. Ghigo, G. Tonachini "Methyl and silyl mesolytic dissociations in the radical cations and radical anions of but-1-ene, allylsilane, hexa-1,3-diene, and penta-2,4-dienylsilane. CAS-MCSCF and Coupled Cluster theoretical study." J. Org. Chem. 2003, 68, 6083-6095.  (IF=4.450) DOI: 10.1021/jo0343681

13. G. Ghigo, A. Maranzana, G. Tonachini, C. M. Zicovich-Wilson, M. Causà "Modeling soot and its functionalization under atmospheric or combustion conditions by Density Functional Theory within molecular (polycyclic-aromatic-hydrocarbon-like) and periodic methodologies." J. Phys. Chem. B 2004, 108, 3215-3223.  (IF=3.696) DOI: 10.1021/jp037011+

14. G. Ghigo, B. O. Roos B. O.P.-Å. Malmqvist "A modified definition of the zeroth order Hamiltonian in multiconfigurational perturbation theory (CASPT2)." Chem. Phys. Lett. 2004 , 396, 142-149.  (IF=2.337) DOI: 10.1016/j.cplett.2004.08.032

15. G. Ghigo, B. O. Roos, P. C. Stancil, P. F. Weck "A theoretical study of the excited states of CrH: Potential energies, transition moments, and lifetimes." J. Chem. Phys. 2004, 121, 8194-8200.   (IF=3.333) DOI: 10.1063/1.1794631

16. A. Maranzana, C. Canepa, G. Ghigo, G. Tonachini "Theoretical study on the reactivity and regioselectivity of the ene reaction of ¹Δ_g O ₂ with α,β-unsaturated carbonyl compounds." Eur. J. Org. Chem. 2005, 3643-3649.   (IF=3.329) DOI: 10.1002/ejoc.200500215

17. G. Ghigo, M. Ciofalo, L. Gagliardi, G. La Manna, C. J. Cramer "The electronic spectrum of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical study." J. Phys. Org. Chem. 2005, 18, 1099-1106.   (IF=1.963) DOI: 10.1002/poc.972

18. G. Ghigo, M. Causà, A. Maranzana, G. Tonachini "Aromatic hydrocarbon nitration under tropospheric and combustion conditions. A theoretical mechanistic study." J. Phys. Chem. A 2006, 110, 13270-13282.   (IF=2.946) DOI: 10.1021/jp064459c

19. G. Barco, A. Maranzana, G. Ghigo, M. Causà, G. Tonachini "The oxidized soot surface: Theoretical study of desorption mechanisms involving oxygenated functionalities and comparison with temperature programmed desorption experiments." J. Chem. Phys. 2006, 125, Art. No. 194706.   (IF=3.333) DOI: 10.1063/1.2360277

20. G. Ghigo, M. S. A. Rehaman, L. Gagliardi, L. M. Solstad, C. J. Cramer C. J. "Quantum chemical characterization of low-energy states of calicene in the gas phase and solution." J. Org. Chem. 2007, 72, 2823-2831.   (IF=4.450) DOI: 10.1021/jo062420y

21. G. Ghigo, A. Maranzana, M. Causà, G. Tonachini "Theoretical mechanistic study oxidation reactions of some saturated and unsaturated organic molecules." Theor. Chem. Acc. 2007, 117, 699-707.   (IF=2.162) DOI: 10.1007/s00214-006-0202-5

22. M. Barbero, S. Cadamuro, S. Dughera, G. Ghigo "Reactions of arenediazonium o-benzenedisulfonimides with aliphatic triorganoindium compounds." Eur. J. Org. Chem. 2008, 862-868.   (IF=3.329) DOI: 10.1002/ejoc.200700931

23. A. Giordana, A. Maranzana, G. Ghigo, M. Causà, G. Tonachini "Soot platelets and PAHs with an odd number of unsaturated carbon atoms and Π electrons: Theoretical study of their spin properties and interaction with ozone." J. Phys. Chem. A 2008, 112, 973-982.   (IF=2.946) DOI: 10.1021/jp075487d

24. A. Maranzana, G. Ghigo, G. Tonachini, J. R. Barker "Tropospheric oxidation of ethyne and but-2-yne. I. Theoretical mechanistic study." J. Phys. Chem. A 2008, 112, 3656-3665.   (IF=2.946) DOI: 10.1021/jp077174o

25. A. Giordana, G. Ghigo, G. Tonachini, D. Ascenzi, P. Tosi, G. Guella "The reaction of N₂O with phenylium ions C₆(H,D)₅⁺: an integrated experimental and theoretical mechanistic study." J. Chem. Phys. 2009, 131, Art. 024304   (IF=3.333) DOI: 10.1063/1.3148366

26. M. Barbero, S. Bazzi, S. Cadamuro, S. Dughera, G. Ghigo "Synthetic and mechanistic aspects of acid-catalyzed diarylmethyl dialkyl ethers disproportionation. A combined experimental and theoretical study." Eur. J. Org. Chem. 2009, 4346-4351.   (IF=3.329) DOI: 10.1002/ejoc.200900444

27. F. Aquilante, L. De Vico, N. Ferré, G. Ghigo, P.-Å. Malmqvist, P. Neogrády, T. B. Pedersen, M. Pitoňák, M. Reiher, B. O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, R. Lindh "MOLCAS 7: The Next Generation." J. Comput. Chem. 2010, 41, 224-247.   (IF=4.583) DOI: 10.1002/jcc.21318

28. A. Indarto, Giordana A., G. Ghigo, G. Tonachini "Formation of PAHs and soot platelets: Multiconfiguration theoretical study of the key step in the Ring closure-Radical breeding polyyne-based mechanism." J. Phys. Org. Chem. 2010, 23, 400-410.   (IF=1.963) DOI: 10.1002/poc.1613

29. G. Ghigo, S. Cagnina, A. Maranzana, G. Tonachini "The mechanism of the Stevens and Sommelet-Hauser Rearrangements. A Theoretical Study." J. Org. Chem. 2010, 75, 3608-3617.   (IF=4.450) DOI: 10.1021/jo100367z

30. A. Indarto, A. Giordana, G. Ghigo, A. Maranzana, G. Tonachini "Polycyclic aromatic hydrocarbon formation mechanism in the particle phase. A theoretical study." Phys. Chem. Chem. Phys. 2010, 12, 9429-9440.  (IF=3.573) DOI: 10.1039/c000491j

31. A. Giordana, A. Maranzana, G. Ghigo, M. Causà, G. Tonachini "Border reactivity of polycyclic aromatic hydrocarbons and soot platelets towards ozone. A theoretical study." J. Phys. Chem. A 2011, 115, 470-481.  (IF=2.946) DOI: 10.1021/jp1067044

32. G. Ghigo, S. Osella S., A. Maranzana, G. Tonachini "The mechanism of the acid catalyzed benzidine rearrangement of hydrazobenzene. A theoretical study." Eur. J. Org. Chem. 2011, 2326-2333.   (IF=3.329) DOI: 10.1002/ejoc.201001636

33. M. Barbero, S. Bazzi, S. Cadamuro, L. Di Bari; S. Dughera, G. Ghigo, D. Padula, S. Tabasso "Synthesis of 3-aryl-4-methyl-1,2-benzenedisulfonimides, new chiral Brønsted acids. A combined experimental and theoretical study." Tetrahedron 2011, 67, 5789-5797.  (IF=3.025) DOI: 10.1016/j.tet.2011.05.127

34. G. Ghigo, A. Maranzana, G. Tonachini "A change from stepwise to concerted mechanism in the acid-catalysed benzidine rearrangement: a theoretical study." Tetrahedron. 2012, 68, 2161-2165.   (IF=3.025) DOI: 10.1016/j.tet.2012.01.014

35. M. Barbero, S. Cadamuro, S. Dughera, G. Ghigo "o-Benzenedisulfonimide and its chiral derivatives as Brønsted acid catalyst for one-pot three-component Strecker reaction. Synthetic and mechanistic aspects." Org. Biomol. Chem. 2012, 10, 4058-4068.   (IF=3.696) DOI: 10.1039/C2OB25584G

36. M. Barbero, S. Berto, P. G. Daniele, S. Cadamuro, S. Dughera, G. Ghigo "Catalytic properties and acidity of 1,2-benzenedisulfonimide and some of its derivatives. An experimental and computational study." Tetrahedron 2013, 69, 3212-3217.   (IF=3.025) DOI: 10.1016/j.tet.2013.02.053

37. A. Maranzana, A. Indarto, G. Ghigo, G. Tonachini "First carbon ring closure started by the combustive radical addition of propargyl to butadiyne. A theoretical study." Combust. Flame 2013, 160, 2333-2342.   (IF=3.599) (DOI: 10.1016/j.combustflame.2013.05.024 )

38. G. Ghigo, A. Maranzana, G. Tonachini "Memory effects in Carbocation Rearrangements: Structural and Dynamic Study of the Norborn-2-en-7-ylmethyl-X solvolysis case." J. Org. Chem. 2013, 78,9041-9050.   (IF=4.564) (DOI: 10.1021/jo401188e)

39. G. Ruggeri, G. Ghigo, V. Maurino, C. Minero, D. Vione "Photochemical transformation of Ibuprofen into harmful 4-isobutylacetophenone: Pathways, Kinetics, and significance for surface waters." Water Research 2013, 67, 6109-6121.  (IF=4.655) (DOI: 10.1016/j.watres.2013.07.031)

40. D. Trogolo, A. Maranzana, G. Ghigo, G. Tonachini "First ring formation by radical addition of propargyl to but-1-ene-3-yne in combustion. Theoretical study of the C₇H₇ radical system." J. Phys. Chem. A 2014, 118, 427-440.  (IF=2.771) (DOI: 10.1021/jp4082905)

41. C. Prandi, G. Ghigo, E. G. Occhiato, D. Scarpi, S. Begliomini, B. Lace, G. Alberto, E. Artuso, M. Blangetti "Tailoring Fluorescent Strigolactones for in vivo Investigations: a computational and experimental study." Org. Biomol. Chem. 2014, 12, 2960-2969.   (IF=3.487) (DOI: 10.1039/C3OB42592D)

42. G. Ghigo, A. Maranzana, G. Tonachini "o-Benzyne fragmentation and isomerization pathways. A CASPT2 study." Phys. Chem. Chem. Phys. 2014, 16, 23944-23951.  (IF=4.198) ( DOI: 10.1039/C4CP02582B)

43. G. Ghigo, A. Maranzana, G. Tonachini "Tuning of the electronic properties of armchair graphene nanoribbons by mild functionalization: Theoretical study of the ¹Δ_g O ₂ border addition." Chem. Phys. Chem. 2015, 16, 3030-3037.  (IF=3.419) ( DOI:10.1002/cphc.201500459)

44. A. Maranzana, G. Ghigo, G. Tonachini "Combustive, Post-Combustive, and Tropospheric Butadiyne Oxidation by O₂, following initial HO attack. Theoretical Study." J. Phys. Chem. A 2015, 119, 10172-10180. (IF=2.693) ( DOI: 10.1021/acs.jpca.5b06548)

45. F. Barsotti, G. Ghigo, D. Vione "Computational assessment of the fluorescence emission of phenol oligomers: A possible insight into the fluorescence properties of humic-like substances (HULIS)." J. Photochem. Photobiol. A 2016, 315, 87-93. (IF=2.495) ( DOI: 10.1016/j.jphotochem.2015.09.012)

46. D. Trogolo, A. Maranzana, G. Ghigo, G. Tonachini "Reaction between propargyl radical and 1,3-butadiene to form five to seven membered rings. Theoretical study." Combust. and Flame 2016, 168, 331-341.  (IF=3.082) (DOI: 10.1016/j.combustflame.2016.02.020)

47. G. Ghigo, A. Maranzana, G. Tonachini "Tuning of the electronic properties of H-passivated armchair graphene nanoribbons by mild border oxidation: Theoretical study on periodic models." Int. J. Quantum Chem. 2016, 116, 1281-1284.  (IF=1.432) (DOI: 10.1002/qua.25173)

48. M. Barbero, S. Cadamuro, S. Dughera, G. Ghigo, D. Marabello, P. Morgante "Efficient alkylation of cyclic silyl enol ethers by diarylmethylium salts." Tetrahedron Lett. 2016, 57, 4758-4762. (IF=) (DOI: 10.1016/j.tetlet.2016.09.042)

49. F. Barsotti, G. Ghigo, S. Berto, D. Vione "The nature of the light absorption and emission transitions of 4-hydroxybenzophenone in different solvents. A combined computational and experimental study." Photochem. Photobiol. Sci. 2017, 16, 527-538.

50. C. Mouchel-Vallon, L. Deguillaume, A. Monod, H. Perroux, C. Rose, G. Ghigo, Y. Long, M. Leriche, B. Aumont, L. Patryl, P. Armand, N. Chaumerliac
    "CLEPS: A new protocol for cloud aqueous phase oxidation of VOC mechanisms."
    Geosci. Model Dev. 2017, 10, 1339-1362.
51. A. Maranzana, G. Ghigo, G. Tonachini "Anthracene and phenanthrene tropospheric oxidation promoted by the nitrate radical in the gas-phase. Theoretical modelistic study." Atmos. Environ. 2017, 167, 181-189.
52. G. Ghigo, S. Berto, M. Minella, D. Vione, E. Alladio, V. M. Nurchi, J. Lachowicz, P. G. Daniele. "New insights into the protogenic and spectroscopic properties of commercial tannic acid. The role of gallic acid impurities." New J. Chem. 2018, 42, 7703-77
53. G. Ghigo, A. Maranzana, G. Tonachini "Mechanistic dichotomy in the gas-phase addition of NO₃^. to Polycyclic Aromatic Hydrocarbons. Theoretical study." Int. J. Quantum. Chem. 2018, e25641.
54. L. Carena, M. Proto, M. Minella, G. Ghigo, C. Giovannoli, M. Brigante, G. Mailhot, V. Maurino, C. Minero, D.Vione "Evidence of an important role of photochemistry in the attenuation of the secondary contaminant of 3,4-dichloroaniline in paddy field water." Environ. Sci. Technol. 2018, 52, 6334-6342
55. M. Barbero, S. Dughera, S. Alberti, G. Ghigo
    "A simple, direct synthesis of 3-vinylindoles from the carbocation-catalysed dehydrative cross-coupling of ketones and indoles. A combined experimental and computational study."
    Tetrahedron 2019, 75, 363-373.  DOI: 10.1016/j.tet.2018.11.073
56. P. Morgante, S. Dughera, G. Ghigo "Aerobic CuCl₂-catalyzed dehydrogenative cross-coupling of tertiary amines. A combined computational and experimental study." J. Phys. Chem. A. 2019, 123, 2796-2814.  DOI:10.1021/acs.jpca.9b00324
57. G. Ghigo, S. Berto, D. Vione "Experimental and theoretical study of the fluorescence emission of ferulic acid: Possible insights into the fluorescence properties of humic substances." Spectrochimica Acta A 2020, 228, 117587. DOI: 10.1016/j.saa.2019.117587

Other publications

1. G. Ghigo, Motta F., G. Tonachini "Tropospheric benzene degradation. Theoretical mechanistic study of some oxidation channels." Recent Res. Devel. Organic Chem. 2002, 6, 129-145. {1}

H-index = 15.

Theoretical study with ab initio and DFT methods of Organic Reaction Mechanisms:

• Organometallic Chemistry:

  • The Reactivity of LiKOR Super-Basis,

  • The Mesolysis of Silane Radical-Ions Derivatives,

  • The AlkylIndium Reagents.

• Reactions with Singlet Oxygen:

  • Cycloadditions and Ene on Unsaturated Molecules;

  • Tuning of the Electronic Properties of armchair Graphene Nanoribbons.

• Electronic Properties and Photochemistry:

  • The 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole case;

  • The Calicene;

  • Biologically active molecules (Strigolactones).

• Text-book Organic Reactions:

  • The Stevens and the Sommelett-Hauser Rearrangements;

  • The Benzidine Rearrangement;

  • The Memory Effects in Carbocation Rearrangements;

  • The o-Benzyne Fragmentation and Tearrangement.

• Reactions Acid-Catalyzed by o-Benzenedisulfonimides;

• The Mechanism of Copper-catalyzed Oxidative Cross-Coupling.

Theoretical study with ab initio and DFT methods of Environmental Chemical Reactions:

• Degradation of Aromatic Hydrocarbons in the Troposphere;

• Degradation of Aliphatic Hydrocarbons in the Troposphere;

• Formation of Nitro-derivate from PAH in the Troposphere and in the Combustion;

• Soot in the Environment: Properties and Formation Mechanisms;

• Photochemical transformation of Drugs in Surface Waters.

Implementation of new features and improvement of friendliness in MOLCAS program:

• Implementation of a new Level Shift in CASPT2;

• Contribution of the maintainance the program.