loading page

Quantum-chemical study of octafluoro-spirobi[triphosphazene]
  • Marian Gall,
  • Martin Breza
Marian Gall
Slovak Technical University, Intitute of Physical Chemistry and Chemical Physics
Author Profile
Martin Breza
Slovak University of Technology in Bratislava
Author Profile

Abstract

The geometries of monocharged and neutral octafluoro-spirobi[triphosphazene] in singlet, doublet and/or triplet ground spin states were optimized. Their electronic structures are investigated in terms of Quantum Theory of Atoms-in-Molecules and compared with neutral hexafluorocyclotriphosphazene. The change of the total molecular charge implies mainly the change of the properties of the nitrogen atoms which are bonded to the central spiro-phosphorus atom. The charged systems in singlet spin states have stable structures of D2d symmetry only unlike the remaining ones of C2 symmetry within two geometry types. The existence of the less symmetric structures can be fully explained as a consequence of the (pseudo-) Jahn-Teller effect.

Peer review status:ACCEPTED

26 Nov 2020Submitted to International Journal of Quantum Chemistry
27 Nov 2020Submission Checks Completed
27 Nov 2020Assigned to Editor
30 Nov 2020Reviewer(s) Assigned
30 Nov 2020Review(s) Completed, Editorial Evaluation Pending
30 Nov 2020Editorial Decision: Revise Minor
03 Dec 20201st Revision Received
04 Dec 2020Assigned to Editor
04 Dec 2020Submission Checks Completed
07 Dec 2020Reviewer(s) Assigned
14 Dec 2020Review(s) Completed, Editorial Evaluation Pending
15 Dec 2020Editorial Decision: Revise Major
01 Jan 20212nd Revision Received
09 Jan 2021Submission Checks Completed
09 Jan 2021Assigned to Editor
09 Jan 2021Reviewer(s) Assigned
14 Jan 2021Review(s) Completed, Editorial Evaluation Pending
14 Jan 2021Editorial Decision: Accept