In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems

2019 ◽  
Vol 15 (3) ◽  
pp. 1761-1776 ◽  
Author(s):  
Yunwen Tao ◽  
Wenli Zou ◽  
Daniel Sethio ◽  
Niraj Verma ◽  
Yue Qiu ◽  
...  
Keyword(s):  
Bond Strength ◽  
Vibrational Mode ◽  
Periodic Systems ◽  
Mode Theory ◽  
Crystalline Structures ◽  
Local Vibrational Mode

scholarly journals In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1589 ◽  
Author(s):  
Yunwen Tao ◽  
Yue Qiu ◽  
Wenli Zou ◽  
Sadisha Nanayakkara ◽  
Seth Yannacone ◽  
...  
Keyword(s):  
Bond Strength ◽  
Vibrational Mode ◽  
Halogen Bond ◽  
Molecular Crystals ◽  
Halogen Bonding ◽  
Halogen Bonds ◽  
Mode Theory ◽  
Local Vibrational Mode ◽  
Intrinsic Strength

Periodic local vibrational modes were calculated with the rev-vdW-DF2 density functional to quantify the intrinsic strength of the X-I⋯OA-type halogen bonding (X = I or Cl; OA: carbonyl, ether and N-oxide groups) in 32 model systems originating from 20 molecular crystals. We found that the halogen bonding between the donor dihalogen X-I and the wide collection of acceptor molecules OA features considerable variations of the local stretching force constants (0.1–0.8 mdyn/Å) for I⋯O halogen bonds, demonstrating its powerful tunability in bond strength. Strong correlations between bond length and local stretching force constant were observed in crystals for both the donor X-I bonds and I⋯O halogen bonds, extending for the first time the generalized Badger’s rule to crystals. It is demonstrated that the halogen atom X controlling the electrostatic attraction between the σ -hole on atom I and the acceptor atom O dominates the intrinsic strength of I⋯O halogen bonds. Different oxygen-containing acceptor molecules OA and even subtle changes induced by substituents can tweak the n → σ ∗ (X-I) charge transfer character, which is the second important factor determining the I⋯O bond strength. In addition, the presence of the second halogen bond with atom X of the donor X-I bond in crystals can substantially weaken the target I⋯O halogen bond. In summary, this study performing the in situ measurement of halogen bonding strength in crystalline structures demonstrates the vast potential of the periodic local vibrational mode theory for characterizing and understanding non-covalent interactions in materials.

Trivacancy-oxygen complex in silicon: Local vibrational mode characterization

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4568-4571
Author(s):  
L.I. Murin ◽  
B.G. Svensson ◽  
J.L. Lindström ◽  
V.P. Markevich ◽  
C.A. Londos
Keyword(s):  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Oxygen Complex

Quantitative assessment of Be acceptors in GaAs by local vibrational mode spectroscopy

1991 ◽  
Vol 69 (2) ◽  
pp. 971-974 ◽  
Author(s):  
J. Wagner ◽  
M. Maier ◽  
R. Murray ◽  
R. C. Newman ◽  
R. B. Beall ◽  
...  
Keyword(s):  
Quantitative Assessment ◽  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Mode Spectroscopy

Influence of different contaminants and cleansing agents on bond strength and in situ degree of conversion of composite-adhesive interface

2021 ◽  
pp. 102932
Author(s):  
Emanuela Gaviolli ◽  
Elenusa Oltramari Vieira ◽  
Felipe Dornelles da Silva ◽  
Luiz Felipe Valandro ◽  
Sailer Santos dos Santos ◽  
...  
Keyword(s):  
Bond Strength ◽  
Degree Of Conversion ◽  
Adhesive Interface

Influence of in Situ Postbleaching Times on Shear Bond Strength of Resin-Based Composite Restorations

2010 ◽  
Vol 141 (3) ◽  
pp. 300-306 ◽  
Author(s):  
Marcos Eugenio Bittencourt ◽  
Micheline Sandini Trentin ◽  
Maria Salete Sandini Linden ◽  
Ynara Bosco de Oliveira Lima Arsati ◽  
Fabiana Mantovani Gomes França ◽  
...  
Keyword(s):  
Bond Strength ◽  
Shear Bond Strength ◽  
Composite Restorations
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