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End substituted thiahelicenes for electronic device applications
  • Rahul Kumar,
  • Dilip Maity
Rahul Kumar
Bhabha Atomic Research Centre
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Dilip Maity
Bhabha Atomic Research Centre
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Peer review status:UNDER REVIEW

15 Apr 2020Submitted to International Journal of Quantum Chemistry
16 Apr 2020Assigned to Editor
16 Apr 2020Submission Checks Completed
07 May 2020Reviewer(s) Assigned


Minimum energy structures of neutral and radical cations of end substituted thia[n]helicenes (n=1-10) in DCM solvent are reported. For both neutral and radical cations of these helicenes, calculated structures are non-planar for n=3-10. Helical structures are obtained for higher helicenes and thia[8]helicene system has a helical structure with one complete turn. Equilibrium geometries are predicted applying B3LYP-D/6-311++G(d,p) method in conjunction with SMD solvent model. Single point energy calculations are also performed at MP2 level to improve certain energy parameters. Excited state calculations are performed using Time-Dependent Density Functional Theory (TDDFT) formalism to predict UV-Visible spectra of neutral and radical cations of thia[n]helicenes in DCM solvent. Thia[n]helicenes radical cation have strong absorption in the near IR region. Calculations also suggest that dimerization is not a favourable process in DCM solvent for the end substituted neutral and radical cation of thia[7]helicene. The present theoretical study examines the molecular and electronic properties of thia[n]helicenes in search of near infrared electronic devices.