of the H–H bond while the negative EP is connected with the σ-bond. This is why
the H 2 molecule interacts with Lewis acid centers through its σ-electrons and in the
corresponding molecular graphs the bond paths between the Lewis acid center and
the bond critical point of the H–H σ-bond are observed. On the other hand if the H 2
molecule reveals their Lewis acid properties thus the bond paths between H-atom of
molecular hydrogen and the Lewis base center may be observed.
In general the contour maps of the laplacian of the electron density nicely show
the links between the regions of the electron density depletion with the regions of its
concentration; this was rationalized recently by Eskandari and coworkers in terms
of the lump-hole interactions concept [55, 56].
Acknowledgments Financial support comes from Eusko Jaurlaritza (GIC 07/85 IT-330-07) and
the Spanish Office for Scientific Research (CTQ2011-27374). Technical and human support
provided by Informatikako Zerbitzu Orokora - Servicio General de Informatica de la Universidad
del Pais Vasco (SGI/IZO-SGIker UPV/EHU), Ministerio de Ciencia e Innovación (MICINN),
Gobierno Vasco Eusko Jaurlanitza (GV/EJ), European Social Fund (ESF) is gratefully acknowledged. The QTAIM calculations as well as the corresponding figures were performed with the use
of the AIMAll program [88].
References
1. Tsirelson VG, Ozerov RP (1996) Electron density and bonding in crystals. Institute of Physics,
Bristol, Philadelphia
2. Coppens P (1997) X-Ray charge densities and chemical bonding. Oxford University Press,
IUCr
3. Koritszansky TS, Coppens P (2001) Chemical applications of X-ray charge density analysis.
Chem Rev 101:1583–1638
4. Bader RFW (1985) Atoms in molecules. Acc Chem Res 18:9–15
5. Bader RFW (1990) Atoms in molecules, a quantum theory. Oxford University Press, Oxford
6. Popelier P (2000) Atoms in molecules. an introduction. Prentice Hall, Pearson Education
Limited, Harlow
7. Matta C, Boyd RJ (ed) (2007) Quantum theory of atoms in molecules: recent progress in
theory and application. Wiley-VCH
8. Dunitz JD (1979) X-Ray analysis and the structure of organic molecules. Cornell University
Press, Ithaca, p 395
9. Bader RFW (1998) A bond path: a universal indicator of bonded interactions. J Phys Chem A
102:7314–7323
10. Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113:10391–10396
11. Runtz GR, Bader RFW, Messer RR (1977) Definition of bond paths and bond directions in
terms of the molecular charge distribution. Can J Chem 55:3040–3045
12. Keith TA, Bader RFW, Aray Y (1996) Structural homeomorphism between the electron
density and the virial field. Int J Quantum Chem 57:183–198
13. Gatti C, Cargnoni F, Bertini L (2003) Chemical information from the source function.
J Comput Chem 24:422–436
14. Gatti C (2005) Chemical bonding in crystals: new directions. Z Kristallogr 220:399–457
15. Stalke D (2011) Meaningful structural descriptors from charge density. Chem Eur J 17:9264–
9278
430
S.J. Grabowski
the H 2 molecule interacts with Lewis acid centers through its σ-electrons and in the
corresponding molecular graphs the bond paths between the Lewis acid center and
the bond critical point of the H–H σ-bond are observed. On the other hand if the H 2
molecule reveals their Lewis acid properties thus the bond paths between H-atom of
molecular hydrogen and the Lewis base center may be observed.
In general the contour maps of the laplacian of the electron density nicely show
the links between the regions of the electron density depletion with the regions of its
concentration; this was rationalized recently by Eskandari and coworkers in terms
of the lump-hole interactions concept [55, 56].
Acknowledgments Financial support comes from Eusko Jaurlaritza (GIC 07/85 IT-330-07) and
the Spanish Office for Scientific Research (CTQ2011-27374). Technical and human support
provided by Informatikako Zerbitzu Orokora - Servicio General de Informatica de la Universidad
del Pais Vasco (SGI/IZO-SGIker UPV/EHU), Ministerio de Ciencia e Innovación (MICINN),
Gobierno Vasco Eusko Jaurlanitza (GV/EJ), European Social Fund (ESF) is gratefully acknowledged. The QTAIM calculations as well as the corresponding figures were performed with the use
of the AIMAll program [88].
References
1. Tsirelson VG, Ozerov RP (1996) Electron density and bonding in crystals. Institute of Physics,
Bristol, Philadelphia
2. Coppens P (1997) X-Ray charge densities and chemical bonding. Oxford University Press,
IUCr
3. Koritszansky TS, Coppens P (2001) Chemical applications of X-ray charge density analysis.
Chem Rev 101:1583–1638
4. Bader RFW (1985) Atoms in molecules. Acc Chem Res 18:9–15
5. Bader RFW (1990) Atoms in molecules, a quantum theory. Oxford University Press, Oxford
6. Popelier P (2000) Atoms in molecules. an introduction. Prentice Hall, Pearson Education
Limited, Harlow
7. Matta C, Boyd RJ (ed) (2007) Quantum theory of atoms in molecules: recent progress in
theory and application. Wiley-VCH
8. Dunitz JD (1979) X-Ray analysis and the structure of organic molecules. Cornell University
Press, Ithaca, p 395
9. Bader RFW (1998) A bond path: a universal indicator of bonded interactions. J Phys Chem A
102:7314–7323
10. Bader RFW (2009) Bond paths are not chemical bonds. J Phys Chem A 113:10391–10396
11. Runtz GR, Bader RFW, Messer RR (1977) Definition of bond paths and bond directions in
terms of the molecular charge distribution. Can J Chem 55:3040–3045
12. Keith TA, Bader RFW, Aray Y (1996) Structural homeomorphism between the electron
density and the virial field. Int J Quantum Chem 57:183–198
13. Gatti C, Cargnoni F, Bertini L (2003) Chemical information from the source function.
J Comput Chem 24:422–436
14. Gatti C (2005) Chemical bonding in crystals: new directions. Z Kristallogr 220:399–457
15. Stalke D (2011) Meaningful structural descriptors from charge density. Chem Eur J 17:9264–
9278
430
S.J. Grabowski