advance: perhaps from childhood into adulthood, from deluded or blinkered adult to
informed adult, from scientist in a desert to scientist in an oasis.
As a community, we should increase the effort in spotting non-questions. Maybe
“how aromatic is this compound?” is a non-question. In order to save time and
focus on the real question I advocated [90] to carry out bottom-up research and
focus on the emergence of patterns of primary quantities (closely linked to the
Schrödinger equation). If aromaticity is captured some way along this bottom-up
approach then this concept is lucky, as it were, and will survive. Those that spotted
this property, more than a century ago, at high and intuitive level, without knowing
about quantum chemistry, will then be vindicated. But if aromaticity falls apart into
two or more new concepts, or even worse, evaporates altogether, then that is
progress. We have then turned the non-question into a question and we can then
re-explore the complex world of chemical phenomena armoured with more powerful insight.
2.6 Conclusion
Quantum Chemical Topology has a long and rich history of about four decades. It
started with an innocuous paper [19] in 1972, which however marked the birth of a
completely novel way of thinking about how to partition and characterise a
quantum mechanical system. That the topological atom, which can exist in its own
right, is also a quantum atom, makes it possible to build a force field using these
atoms. Perhaps this force field is better “called a rapid energy predictor” because it
overhauls the architecture of traditional force fields and probes deeper into the
quantum mechanics that underpin them. Finally, we point out the need for falsification of theoretical interpretative tools and theories. Experimentalists need more
reliable and predictive guidance from theoretical interpretation. If methods contradict each other there is an opportunity to establish one method as the way
forward. However, one should beware of the non-question.
Acknowledgments I thank the EPSRC for the award of an Established Career Fellowship.
References
1. Bader RFW (1991) A quantum-theory of molecular-structure and its applications. Chem Rev
91:893–928
2. Popelier PLA (2014) The quantum theory of atoms in molecules. In: Frenking G, Shaik S
(eds) The nature of the chemical bond revisited, Chapter 8. Wiley, pp 271–308
3. Bader RFW (1985) Atoms in molecules. Acc Chem Res 18:9–15
4. Bader RFW (1990) Atoms in molecules. A quantum theory. Oxford Univ. Press, Oxford,
Great Britain
5. Popelier PLA (2000) Atoms in molecules. An introduction. Pearson Education, London
48
P.L.A. Popelier
informed adult, from scientist in a desert to scientist in an oasis.
As a community, we should increase the effort in spotting non-questions. Maybe
“how aromatic is this compound?” is a non-question. In order to save time and
focus on the real question I advocated [90] to carry out bottom-up research and
focus on the emergence of patterns of primary quantities (closely linked to the
Schrödinger equation). If aromaticity is captured some way along this bottom-up
approach then this concept is lucky, as it were, and will survive. Those that spotted
this property, more than a century ago, at high and intuitive level, without knowing
about quantum chemistry, will then be vindicated. But if aromaticity falls apart into
two or more new concepts, or even worse, evaporates altogether, then that is
progress. We have then turned the non-question into a question and we can then
re-explore the complex world of chemical phenomena armoured with more powerful insight.
2.6 Conclusion
Quantum Chemical Topology has a long and rich history of about four decades. It
started with an innocuous paper [19] in 1972, which however marked the birth of a
completely novel way of thinking about how to partition and characterise a
quantum mechanical system. That the topological atom, which can exist in its own
right, is also a quantum atom, makes it possible to build a force field using these
atoms. Perhaps this force field is better “called a rapid energy predictor” because it
overhauls the architecture of traditional force fields and probes deeper into the
quantum mechanics that underpin them. Finally, we point out the need for falsification of theoretical interpretative tools and theories. Experimentalists need more
reliable and predictive guidance from theoretical interpretation. If methods contradict each other there is an opportunity to establish one method as the way
forward. However, one should beware of the non-question.
Acknowledgments I thank the EPSRC for the award of an Established Career Fellowship.
References
1. Bader RFW (1991) A quantum-theory of molecular-structure and its applications. Chem Rev
91:893–928
2. Popelier PLA (2014) The quantum theory of atoms in molecules. In: Frenking G, Shaik S
(eds) The nature of the chemical bond revisited, Chapter 8. Wiley, pp 271–308
3. Bader RFW (1985) Atoms in molecules. Acc Chem Res 18:9–15
4. Bader RFW (1990) Atoms in molecules. A quantum theory. Oxford Univ. Press, Oxford,
Great Britain
5. Popelier PLA (2000) Atoms in molecules. An introduction. Pearson Education, London
48
P.L.A. Popelier