10.6 Conclusions
As recently noted by Alvarez “But we must not forget that chemistry is all about
connecting and disconnecting atoms to form new molecular or supramolecular
objects. So understanding the ways in which atoms and molecules can be held
together should play an important role in developing new chemistries” [181]. Our
analysis demonstrates that concepts from quantum chemical topology constitute a
promising tool to investigate chemical structure and reactivity.
In this work we review how these advances, have led to interesting and
important new insights into the physical chemistry of materials and molecules and
is a clear example of how overcome the sentence by Sutcliffe: “It is at least arguable
that, from the point of view of quantum chemistry as usually practiced, the
supercomputer has dissolved the bond” [182]. We then review in detail a few
specific applications that highlight some of these quantum chemical topology
capabilities. Two working examples have been selected: (i) the Ag nucleation and
formation on AgVO 3 material provoked by the electron-beam irradiation, has been
investigated by means of a QTAIM study, (ii) the decomposition of glycolic acid
has been analyzed by the joint use of ELF plus CT (BET).
We conclude this chapter by quoting the Dirac’s statement [183] “It therefore
becomes desirable that approximate practical methods of applying quantum
mechanics should be developed, which can lead to an explanation of the main
features of complex atomic systems without too much computation”
Acknowledgements The authors are grateful to Generalitat Valenciana for PrometeoII/2014/022
and ACOMP/2014/270 projects, Ministerio de Economía y Competitividad (Spain) for project
CTQ-2012-36253-C03-02, and Universitat Jaume I for project P1·1B2013-40. The authors are
also grateful to the Servei d’Informàtica, Universitat Jaume I for generous allocation of computer
time.
References
1. Gross L, Mohn F, Moll N, Liljeroth P, Meyer G (2009) The chemical structure of a molecule
resolved by atomic force microscopy. Science 325:1110–1114
2. Gross L, Mohn F, Moll N, Schuler B, Criado A, Guitian E, Pena D, Gourdon A, Meyer G
(2012) Bond-order discrimination by atomic force microscopy. Science 337:1326–1329
3. Lu J, Loh KP (2013) Single-molecule chemical reactions tracked at the atomic-bond level.
Angew Chem Int Ed 52:13521–13523
4. Chiang C-L, Xu C, Han Z, Ho W (2014) Real-space imaging of molecular structure and
chemical bonding by single-molecule inelastic tunneling probe. Science 344:885–888
5. Bredtmann T, Ivanov M, Dixit G (2014) X-ray imaging of chemically active valence
electrons during a pericyclic reaction. Nat Commun 5:5509
6. Kössl F, Lisaj M, Kozich V, Heyne K, Kühn O (2015) Monitoring the alcoholysis of
isocyanates with infrared spectroscopy. Chem Phys Lett 621:41–45
7. Bratos S, Wulff M, Leicknam JC, Kong Q (2015) Ultrafast chemical kinetics: elementary
chemical act. Chem Phys Lett 619:88–91
286
J. Andrés et al.
As recently noted by Alvarez “But we must not forget that chemistry is all about
connecting and disconnecting atoms to form new molecular or supramolecular
objects. So understanding the ways in which atoms and molecules can be held
together should play an important role in developing new chemistries” [181]. Our
analysis demonstrates that concepts from quantum chemical topology constitute a
promising tool to investigate chemical structure and reactivity.
In this work we review how these advances, have led to interesting and
important new insights into the physical chemistry of materials and molecules and
is a clear example of how overcome the sentence by Sutcliffe: “It is at least arguable
that, from the point of view of quantum chemistry as usually practiced, the
supercomputer has dissolved the bond” [182]. We then review in detail a few
specific applications that highlight some of these quantum chemical topology
capabilities. Two working examples have been selected: (i) the Ag nucleation and
formation on AgVO 3 material provoked by the electron-beam irradiation, has been
investigated by means of a QTAIM study, (ii) the decomposition of glycolic acid
has been analyzed by the joint use of ELF plus CT (BET).
We conclude this chapter by quoting the Dirac’s statement [183] “It therefore
becomes desirable that approximate practical methods of applying quantum
mechanics should be developed, which can lead to an explanation of the main
features of complex atomic systems without too much computation”
Acknowledgements The authors are grateful to Generalitat Valenciana for PrometeoII/2014/022
and ACOMP/2014/270 projects, Ministerio de Economía y Competitividad (Spain) for project
CTQ-2012-36253-C03-02, and Universitat Jaume I for project P1·1B2013-40. The authors are
also grateful to the Servei d’Informàtica, Universitat Jaume I for generous allocation of computer
time.
References
1. Gross L, Mohn F, Moll N, Liljeroth P, Meyer G (2009) The chemical structure of a molecule
resolved by atomic force microscopy. Science 325:1110–1114
2. Gross L, Mohn F, Moll N, Schuler B, Criado A, Guitian E, Pena D, Gourdon A, Meyer G
(2012) Bond-order discrimination by atomic force microscopy. Science 337:1326–1329
3. Lu J, Loh KP (2013) Single-molecule chemical reactions tracked at the atomic-bond level.
Angew Chem Int Ed 52:13521–13523
4. Chiang C-L, Xu C, Han Z, Ho W (2014) Real-space imaging of molecular structure and
chemical bonding by single-molecule inelastic tunneling probe. Science 344:885–888
5. Bredtmann T, Ivanov M, Dixit G (2014) X-ray imaging of chemically active valence
electrons during a pericyclic reaction. Nat Commun 5:5509
6. Kössl F, Lisaj M, Kozich V, Heyne K, Kühn O (2015) Monitoring the alcoholysis of
isocyanates with infrared spectroscopy. Chem Phys Lett 621:41–45
7. Bratos S, Wulff M, Leicknam JC, Kong Q (2015) Ultrafast chemical kinetics: elementary
chemical act. Chem Phys Lett 619:88–91
286
J. Andrés et al.