Overtone spectral investigation of substituent-induced bond-length changes in gas-phase fluorinated benzenes and their correlation with ab initio STO-3G and 4-21G calculations

1984 ◽  
Vol 106 (10) ◽  
pp. 2781-2787 ◽  
Author(s):  
Kathleen M. Gough ◽  
Bryan R. Henry
Keyword(s):  
Ab Initio ◽  
Bond Length ◽  
Gas Phase ◽  
Spectral Investigation ◽  
Length Changes

scholarly journals Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

2017 ◽  
Vol 41 (19) ◽  
pp. 11016-11028 ◽  
Author(s):  
Christophe Dardonville ◽  
Beth A. Caine ◽  
Marta Navarro de la Fuente ◽  
Guillermo Martín Herranz ◽  
Beatriz Corrales Mariblanca ◽  
...  
Keyword(s):  
Ab Initio ◽  
Bond Length ◽  
Gas Phase ◽  
Substituent Effects ◽  
Bond Lengths

The AIBLHiCoS method accurately predicts the pKa values of 2-(arylimino)imidazolidines using only a single ab initio bond length.

scholarly journals Applications of the Local Mode Model to CH Bond Length Changes, Molecular Conformations and Vibrational Dynamics

1983 ◽  
Vol 2 (5-6) ◽  
pp. 309-320 ◽  
Author(s):  
Bryan R. Henry ◽  
Kathleen M. Gough
Keyword(s):  
Bond Length ◽  
Gas Phase ◽  
Theoretical Basis ◽  
Local Mode ◽  
Vibrational Dynamics ◽  
Molecular Conformations ◽  
Aromatic Molecules ◽  
Length Changes

The theoretical basis for the local mode model is reviewed. The model is applied to gas phase overtone spectra of aromatic molecules to investigate both substituent induced CH bond length changes and conformationally inequivalent hydrogens. The dynamic implications of the local mode model are discussed.

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics

2021 ◽  
Author(s):  
T. Yokoi ◽  
K. Ikawa ◽  
A. Nakamura ◽  
K. Matsunaga
Keyword(s):  
Bond Length ◽  
Grain Boundaries ◽  
First Principles ◽  
Lattice Dynamics ◽  
Excess Entropy ◽  
First Principle ◽  
Length Changes

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.

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