scholarly journals 1. Quantum chemical study of the Jahn – Teller effect on the distortions of XO2 (X = O, S, Se, Te) systems

2020 ◽  
Vol 2 (7) ◽  
pp. 739-749
Author(s):  
Ali Esmaeili ◽  
◽  
Reza Fazaeli ◽  
Esmat Mohammadi Nasab ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

scholarly journals Quantum-chemical study of octafluoro-spirobi[triphosphazene]

2020 ◽  
Author(s):  
Marian Gall ◽  
Martin Breza
Keyword(s):  
Electronic Structures ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Spin States ◽  
Molecular Charge ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Symmetric Structures ◽  
Stable Structures

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.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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