Revealing charge-transfer effects in gas-phase water chemistry

Accounts of Chemical Research

Volumn 45, Issue 9, 2012, Pages 1571-1580

  Cappelletti, David ^a   Ronca, Enrico ^a   Belpassi, Leonardo ^b   Tarantelli, Francesco ^a,b   Pirani, Fernando ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

^b CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; HYDROGEN; HYDROGEN SULFIDE; INERT GAS; WATER;

ARTICLE; CHEMISTRY; GAS;

AMMONIA; GASES; HYDROGEN; HYDROGEN SULFIDE; NOBLE GASES; WATER;

EID: 84866390899     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar3000635     Document Type: Article

References (30)

1. Special Issue: Water in chemistry. Acc. Chem. Res. 2012, 45, 1-138.
2. Ball, P. Water as an active constituent in cell biology Chem. Rev. 2008, 108, 74-108
3. Pirani, F.; Maciel, G.; Cappelletti, D.; Aquilanti, V. Experimental benchmarks and phenomenology of interatomic forces: open-shell and electronic anisotropy effects Int. Rev. Phys. Chem. 2006, 25, 165-199
4. Jeffrey, J. An Introduction to Hydrogen Bonding; Oxford University Press: Oxford, 1997.
5. Arunan, E.; Desiraju, G.; Klein, R.; Sadlej, J.; Scheiner, S.; Alkorta, I.; Clary, D.; Crabtree, R.; Dannenberg, J.; Hobza, P.; Kjaergaard, H.; Legon, A.; Mennucci, B.; Nesbitt, D. Definition of the hydrogen bond (IUPAC Recommendations 2011) Pure Appl. Chem. 2011, 83, 1637-1641
6. Proton Coupled Electron Transfer. Thematic Issue. Chem. Rev. 2010, 110, 6937-7100.
7. Metrangolo, P.; Resnati, G., Eds. Halogen bondings: fundamentals and applications; Springer: Berlin, 2008.
8. Cappelletti, D.; Candori, P.; Pirani, F.; Belpassi, L.; Tarantelli, F. Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations Cryst. Growth Des. 2011, 11, 4279-4283
9. Cambi, R.; Cappelletti, D.; Liuti, G.; Pirani, F. Generalized correlations in terms of polarizability for van der Waals interaction potential parameter calculations J. Chem. Phys. 1991, 95, 1852
10. Magee, J. The Mechanism of Reactions Involving Excited Electronic States The Gaseous Reactions of the Alkali Metals and Halogens J. Chem. Phys. 1940, 8, 687-698
11. Grice, R.; Herschbach, D. Long-range configuration interaction of ionic and covalent states Mol. Phys. 1974, 27, 159-175
12. Pirani, F.; Giulivi, A.; Cappelletti, D.; Aquilanti, V. Coupling by charge transfer: role in bond stabilization for open-shell systems and ionic molecules and in harpooning and proton attachment processes Mol. Phys. 2000, 98, 1749-1762
13. Belpassi, L.; Tarantelli, F.; Pirani, F.; Candori, P.; Cappelletti, D. Experimental and theoretical evidence of charge transfer in weakly bound complexes of water Phys. Chem. Chem. Phys. 2009, 11, 9970-9975
14. Roncaratti, L.; Belpassi, D.; Cappelletti; Pirani, F.; Tarantelli, F. Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water J. Phys. Chem. A 2009, 113, 15223-15232
15. Belpassi, L.; Reca, M.; Tarantelli, F.; Roncaratti, L.; Pirani, F.; Cappelletti, D.; Faure, A.; Scribano, Y. Charge-Transfer Energy in the Water-Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations J. Am. Chem. Soc. 2010, 132, 13046-13058
16. Cappelletti, D.; Candori, P.; Roncaratti, L.; Pirani, F. A molecular beam scattering study of the weakly bound complexes of water and hydrogen sulphide with the main components of air Mol. Phys. 2010, 108, 2179-2185
17. Pirani, F.; Candori, P.; Pedrosa Mundim, M.; Belpassi, L.; Tarantelli, F.; Cappelletti, D. On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules Chem. Phys. 2012, 398, 176-185
18. Pirani, F.; Roncaratti, L.; Belpassi, L.; Tarantelli, F.; Cappelletti, D. Molecular-beam study of the ammonia-noble gas systems: Characterization of the isotropic interaction and insights into the nature of the intermolecular potential J. Chem. Phys. 2011, 135 194301
19. Bistoni, G.; Belpassi, L.; Tarantelli, F.; Pirani, F.; Cappelletti, D. Charge-displacement analysis of the interaction in the ammonia noble gas complexes J. Phys. Chem. 2011, 115, 14657-14666
20. Legon, A. The halogen bond: an interim perspective Phys. Chem. Chem. Phys. 2010, 12, 7736-7747
21. + (Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods J. Am. Chem. Soc. 2008, 130, 1048-1060
22. Pirani, F.; Brizi, S.; Roncaratti, L. F.; Casavecchia, P.; Cappelletti, D.; Vecchiocativi, F. Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations Phys. Chem. Chem. Phys. 2008, 10, 5489-5503
23. Mulliken, R. S. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I J. Chem. Phys. 1955, 23, 1833-1840
24. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint Chem. Rev. 1988, 88, 899-926
25. Khaliullin, R. Z.; Bell, A. T.; Head-Gordon, M. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals J. Chem. Phys. 2008, 128 184112
26. Bader, R. F. W. A quantum theory of molecular structure and its applications Chem. Rev. 1991, 91, 893-928
27. Stone, A. J.; Misquitta, A. J. Charge-transfer in Symmetry-Adapted Perturbation Theory Chem. Phys. Lett. 2009, 473, 201-205
28. Jeziorski, B.; Moszyński, R.; Szalewicz, K. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Chem. Rev. 1994, 94, 1887-1930
29. Ruedenberg, K.; Schmidt, M. W. Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding J. Phys. Chem. A 2009, 113, 1954-1968
30. Kutzelnigg, W. The Physical Mechanism of the Chemical Bond Angew. Chem., Int. Ed. Engl. 1973, 12, 546-562