scholarly journals Singlet–triplet energy gaps in fluorine‐substituted methylenes and silylenes

1990 ◽  
Vol 93 (7) ◽  
pp. 4986-4993 ◽  
Author(s):  
Seung Koo Shin ◽  
William A. Goddard ◽  
J. L. Beauchamp
Keyword(s):  
Triplet Energy ◽  
Energy Gaps

Singlet-Triplet Energy Gaps of Quinonoidal Dinitrenes

1996 ◽  
Vol 25 (2) ◽  
pp. 125-126 ◽  
Author(s):  
Shigeaki Nimura ◽  
Osamu Kikuchi ◽  
Tsuguyori Ohana ◽  
Akira Yabe ◽  
Masahiro Kaise
Keyword(s):  
Triplet Energy ◽  
Energy Gaps

Nitrogen analogues of Chichibabin's and Müller's hydrocarbons with small singlet–triplet energy gaps

2019 ◽  
Vol 55 (54) ◽  
pp. 7812-7815 ◽  
Author(s):  
Xiaoguang Hu ◽  
Hanjiao Chen ◽  
Lei Zhao ◽  
Maosheng Miao ◽  
Jiayue Han ◽  
...  
Keyword(s):  
Triplet Energy ◽  
Energy Gaps ◽  
Nitrogen Analogues

Nitrogen analogues of Chichibabin's and Müller's hydrocarbons exhibit small singlet–triplet energy gaps (ΔES–T from −1.05 to −1.27 kcal mol−1).

Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes

1990 ◽  
Vol 94 (18) ◽  
pp. 6963-6969 ◽  
Author(s):  
Seung Koo. Shin ◽  
William A. Goddard ◽  
J. L. Beauchamp
Keyword(s):  
Triplet Energy ◽  
Energy Gaps

scholarly journals Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks

2009 ◽  
Vol 81 (4) ◽  
pp. 719-729 ◽  
Author(s):  
Josep M. Oliva ◽  
Douglas J. Klein ◽  
Paul von Ragué Schleyer ◽  
Luis Serrano-Andrés
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Triplet States ◽  
Triplet Energy ◽  
Self Assembling ◽  
Energy Gaps ◽  
Molecular Architectures ◽  
High Level ◽  
Quantum Chemical Computations ◽  
Structure Properties

The 12 cage-anchoring points of the very stable icosahedral ortho-, meta-, and para-carborane allow the design of multidimensional architectures provided new self-assembling routes are devised. We provide bases for constructing carborane molecular architectures through high-level quantum chemical computations. We consider ejection mechanisms for the inner atom/ion in endohedral carborane complexes, singlet-triplet energy gaps in carborane biradicals, as well as geometry reorganization in carborane neutral and dianionic triplet states. These features, explored in monomers, are starting points for the design of molecular architectures based on electronic structure properties of carborane assemblies.

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