The Path to Natural Bond Orbitals

2021 ◽  
Author(s):  
Frank Weinhold
Keyword(s):  
Natural Bond Orbitals

NaturalJ-Coupling Analysis:  Interpretation of ScalarJ-Couplings in Terms of Natural Bond Orbitals

2001 ◽  
Vol 123 (48) ◽  
pp. 12026-12036 ◽  
Author(s):  
Steven J. Wilkens ◽  
William M. Westler ◽  
John L. Markley ◽  
Frank Weinhold
Keyword(s):  
Coupling Analysis ◽  
Natural Bond Orbitals

ChemInform Abstract: Transferability of Natural Bond Orbitals.

ChemInform ◽  
1988 ◽  
Vol 19 (18) ◽  
Author(s):  
J. E. CARPENTER ◽  
F. WEINHOLD
Keyword(s):  
Natural Bond Orbitals

scholarly journals Probing the Fluxional Bonding Nature of Rapid Cope rearrangements in Bullvalene C10H10 and Its Analogs C8H8, C9H10, and C8BH9

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Yuan-Yuan Ma ◽  
Miao Yan ◽  
Hai-Ru Li ◽  
Yan-Bo Wu ◽  
Xin-Xin Tian ◽  
...  
Keyword(s):  
Model Compound ◽  
Chemical Shifts ◽  
Transition States ◽  
Ground States ◽  
H Nmr ◽  
Natural Bond Orbitals ◽  
Compound C ◽  
Shielding Tensors ◽  
Cope Rearrangements ◽  
C Nmr

AbstractBullvalene C10H10 and its analogs semibullvalene C8H8, barbaralane C9H10, and 9-Borabarbaralane C8BH9 are prototypical fluxional molecules with rapid Cope rearrangements at finite temperatures. Detailed bonding analyses performed in this work reveal the existence of two fluxional π-bonds (2 2c-2e π → 2 3c-2e π → 2 2c-2e π) and one fluxional σ-bond (1 2c-2e σ → 1 4c-2e σ → 1 2c-2e σ) in their ground states and transition states, unveiling the universal π + σ double fluxional bonding nature of these fluctuating cage-like species. The highest occupied natural bond orbitals (HONBOs) turn out to be typical fluxional bonds dominating the dynamics of the systems. The 13C-NMR and 1H-NMR shielding tensors and chemical shifts of the model compound C8BH9 are computationally predicted to facilitate future experiments.

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