Si<sub>2</sub>C<sub>5</sub>H<sub>2</sub>isomers – search algorithms<i>versus</i>chemical intuition
Krishnan Thirumoorthy, Andrew L. Cooksy, Venkatesan S. Thimmakondu
Abstract
at the latter level of theory. Consequentially, this scenario triggers a speculation going forward with search algorithms alone in the search of all new isomers. While one cannot underestimate the power of these algorithms, the role of chemical intuition may not be completely neglected. Retrospectively, the fourteen new isomers found by chemical intuition may help in writing better search algorithms. All eighteen isomers - including the most stable isomer with a planar tetracoordinate carbon atom 1- remain elusive in the laboratory to date. Thus, structural and spectroscopic parameters have been presented here, which may possibly aid the future experimental studies.
Topics & Concepts
IntuitionAlgorithmComputer scienceChemistryPsychologyCognitive scienceMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesMass Spectrometry Techniques and Applications