Structure and stability of propellane-like E2E2′E2′′H6

Propellane-like structures are an important building block for group-14 compounds. Therefore, in the present work, we study theoretically various such structures of the form E 2 E 2 ′ E 2 ′′ H 6 starting with the pure molecules for which E = E ′ = E ″ = C, Si, Ge, or Sn. Subsequently, we study the s...

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Bibliographic Details
Published in:Journal of molecular modeling 2018, Vol.24 (8)
Main Authors: Andres, Ann-Christin, Beckmann, Julian, Klemmer, Lukas, Muth, Stephan, Scheschkewitz, David, Springborg, Michael
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
International Conference on Systems and Processes in Physics
Molecular Medicine
Original Paper
Theoretical and Computational Chemistry
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Summary:Propellane-like structures are an important building block for group-14 compounds. Therefore, in the present work, we study theoretically various such structures of the form E 2 E 2 ′ E 2 ′′ H 6 starting with the pure molecules for which E = E ′ = E ″ = C, Si, Ge, or Sn. Subsequently, we study the systems with E ≠ E ′ = E ″ and finally, we consider some selected cases molecules for which E, E ′ , and E ″ all are different. Special emphasis is put on identifying structural trends for the molecules with at least two different group-14 elements. The resulting scheme is, we believe, generally valid for group-14 based systems with more than one type of group-14 elements.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-018-3713-9