scholarly journals Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3and furanTF3(T = C, Si, and Ge) with NH3

2017 ◽  
Vol 19 (7) ◽  
pp. 5550-5559 ◽  
Author(s):  
Mingxiu Liu ◽  
Qingzhong Li ◽  
Steve Scheiner
Keyword(s):  
Interaction Mode ◽  
Tetrel Bond ◽  
Tetrel Bonds ◽  
Protonated Complexes ◽  
Primary Interaction

Protonation not only changes the primary interaction mode between α/β-furanCF3/p-PyCF3and NH3but also prominently enhances the strength of the Si/Ge⋯N tetrel bond.

Tele-Presence Microscopy: A Progress Report

1998 ◽  
Vol 4 (S2) ◽  
pp. 18-19 ◽  
Author(s):  
Nestor J. Zaluzec
Keyword(s):  
Real Time ◽  
Interaction Space ◽  
Progress Report ◽  
Initial Design ◽  
Interaction Mode ◽  
Internet Explorer ◽  
Push Technology ◽  
Version 2.0 ◽  
Server Push ◽  
Primary Interaction

In 1995, we presented the initial design and demonstrated operation of the Tele-Presence Microscopy (TPM) Collaboratory at ANL. At that time the primary interaction mode for the Collaboratory was passive operation where the user was given a fixed interaction space with the system. Since then a number of changes have been implemented in both the system and its configuration. While the TPM Site is still accessed using browser based technology (URL = http://tpm.amc.anl.gov) the decisions which have been made at ANL since then, have necessitated that restrictions to the nature of the client browser software. Due to the requirement that TPM provide both a platform independent persistent electronic space as well as real time imaging, we have chosen to implement server push technology. This means that only those browsers which are fully compliant with Netscape Version 2.0 or greater now have full access to the TPM Site (MS Internet Explorer is not compatible with this technology).

scholarly journals Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): The Uniqueness of Carbon Bonds in Tetrel Bonds

2018 ◽  
Author(s):  
Sharon Priya Gnanasekar ◽  
Eangannan Arunan
Keyword(s):  
Global Minimum ◽  
Natural Bond Orbital ◽  
Structural Difference ◽  
Bond Energies ◽  
Normal Coordinate ◽  
Weakly Bound ◽  
Covalent Bonds ◽  
Tetrel Bond ◽  
Tetrel Bonds

Atoms in Molecules (AIM), Natural Bond Orbital (NBO), and normal coordinate analysis have been carried out at the global minimum structures of TH5+ (T = C/Si/Ge). All these analyses lead to a consistent structure for these three protonated TH4 molecules. The CH5+ has a structure with three short and two long C-H covalent bonds and no H-H bond. Hence, the popular characterization of protonated methane as a weakly bound CH3+ and H2 is inconsistent with these results. However,  SiH5+ and GeH5+ are both indeed a complex formed between TH3+ and H2 stabilized by a tetrel bond, with the H2 being the tetrel bond acceptor. The three-center-two-electron bond (3c-2e) in CH5+ has an open structure, which can be characterized as a V-type 3c-2e bond and that found in SiH5+ and GeH5+ is a T-type 3c-2e bond. This difference could be understood based on the typical C-H, Si-H, Ge-H and H-H bond energies. Moreover, this structural difference observed in TH5+ can explain the trend in proton affinity of TH4.  Carbon is selective in forming a ‘tetrel bond’ and when it does, it might be worthwhile to highlight it as a ‘carbon bond’.

scholarly journals Tetrel Bonds between Phenyltrifluorosilane and Dimethyl Sulfoxide: Influence of Basis Sets, Substitution and Competition

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7231
Author(s):  
Xiulin An ◽  
Xin Yang ◽  
Qingzhong Li
Keyword(s):  
Lone Pair ◽  
Basis Sets ◽  
Interaction Energies ◽  
Orbital Interactions ◽  
Topological Parameters ◽  
Tetrel Bond ◽  
Electron Withdrawing Group ◽  
Derivatives Of ◽  
Tetrel Bonds ◽  
Hole Interaction

Ab initio calculations have been performed for the complexes of DMSO and phenyltrifluorosilane (PTS) and its derivatives with a substituent of NH3, OCH3, CH3, OH, F, CHO, CN, NO2, and SO3H. It is necessary to use sufficiently flexible basis sets, such as aug’-cc-pVTZ, to get reliable results for the Si···O tetrel bonds. The tetrel bond in these complexes has been characterized in views of geometries, interaction energies, orbital interactions and topological parameters. The electron-donating group in PTS weakens this interaction and the electron-withdrawing group prominently strengthens it to the point where it exceeds that of the majority of hydrogen bonds. The largest interaction energy occurs in the p-HO3S-PhSiF3···DMSO complex, amounting to −122 kJ/mol. The strong Si···O tetrel bond depends to a large extent on the charge transfer from the O lone pair into the empty p orbital of Si, although it has a dominant electrostatic character. For the PTS derivatives of NH2, OH, CHO and NO2, the hydrogen bonded complex is favorable to the tetrel bonded complex for the NH2 and OH derivatives, while the σ-hole interaction prefers the π-hole interaction for the CHO and NO2 derivatives.

Characterization of the short OC⋯OC π-hole tetrel bond in the solid state

CrystEngComm ◽  
2018 ◽  
Vol 20 (24) ◽  
pp. 3308-3312 ◽  
Author(s):  
Rahul Shukla ◽  
Deepak Chopra
Keyword(s):  
Solid State ◽  
Charge Density ◽  
Structure Database ◽  
Tetrel Bond ◽  
Density Analysis ◽  
Tetrel Bonds ◽  
Experimental Charge Density

An in-depth structure database investigation and experimental charge density analysis of the OC⋯OC π-hole tetrel bonds.

Tetrel bonds and conformational equilibria in the formamide–CO2 complex: a rotational study

2019 ◽  
Vol 21 (13) ◽  
pp. 7016-7020 ◽  
Author(s):  
Shuang Gao ◽  
Daniel A. Obenchain ◽  
Juncheng Lei ◽  
Gang Feng ◽  
Sven Herbers ◽  
...  
Keyword(s):  
Tetrel Bond ◽  
Conformational Equilibria ◽  
Tetrel Bonds

Rotational studies point out that two isomers of the formamide–CO2 complex are stabilized by the dominated C⋯O tetrel bond.

scholarly journals Destruxin A Interacts with Aminoacyl tRNA Synthases in Bombyx mori

2021 ◽  
Vol 7 (8) ◽  
pp. 593
Author(s):  
Jingjing Wang ◽  
Alexander Berestetskiy ◽  
Qiongbo Hu
Keyword(s):  
Amino Acids ◽  
Protein Synthesis ◽  
Bombyx Mori ◽  
Metarhizium Anisopliae ◽  
Free Amino ◽  
Molecular Target ◽  
Trna Synthetases ◽  
Interaction Mode ◽  
Aminoacyl Trna Synthetases ◽  
Wide Range

Destruxin A (DA), a hexa-cyclodepsipeptidic mycotoxin produced by the entomopathogenic fungus Metarhizium anisopliae, exhibits insecticidal activities in a wide range of pests and is known as an innate immunity inhibitor. However, its mechanism of action requires further investigation. In this research, the interactions of DA with the six aminoacyl tRNA synthetases (ARSs) of Bombyx mori, BmAlaRS, BmCysRS, BmMetRS, BmValRS, BmIleRS, and BmGluProRS, were analyzed. The six ARSs were expressed and purified. The BLI (biolayer interferometry) results indicated that DA binds these ARSs with the affinity indices (KD) of 10−4 to 10−5 M. The molecular docking suggested a similar interaction mode of DA with ARSs, whereby DA settled into a pocket through hydrogen bonds with Asn, Arg, His, Lys, and Tyr of ARSs. Furthermore, DA treatments decreased the contents of soluble protein and free amino acids in Bm12 cells, which suggested that DA impedes protein synthesis. Lastly, the ARSs in Bm12 cells were all downregulated by DA stress. This study sheds light on exploring and answering the molecular target of DA against target insects.

A Study on the Design Curves for Pultruded Composite Columns

2007 ◽  
Vol 26-28 ◽  
pp. 337-340 ◽  
Author(s):  
Seung Sik Lee ◽  
Soo Ha Chae ◽  
Soon Jong Yoon ◽  
Sun Kyu Cho
Keyword(s):  
Local Mode ◽  
Design Equation ◽  
Global Mode ◽  
Buckling Loads ◽  
Steel Columns ◽  
Short Columns ◽  
Theoretical Approaches ◽  
Interaction Mode ◽  
Column Design ◽  
Thin Walled

The strengths of PFRP thin-walled columns are determined according to the modes of buckling which consist of local mode for short columns, global mode for long columns, and interaction mode between local and global modes for intermediate columns. Unlike the local and global buckling, the buckling strength of interaction mode is not theoretically predictable. Refined theoretical approaches which can account for different elastic properties of each plate component consisting of a PFRP thin-walled member are used. Based on both the analytical buckling loads and the experimentally measured buckling loads from literatures, the accuracies of Ylinen’s equation and modified AISC/LRFD column design equation for isotropic steel columns were compared. From the comparison, it was found that the modified AISC/LRFD column design equation is more suitable for the prediction of the buckling loads of PFRP thin-walled members than Ylinen’s equations.

Chlorine “Equatorial Belt” Activation of CF3Cl by CO2: The C···Cl Tetrel Bond Dominance in CF3Cl–CO2

2021 ◽  
pp. 3907-3913
Author(s):  
Yang Zheng ◽  
Sven Herbers ◽  
Qian Gou ◽  
Walther Caminati ◽  
Jens-Uwe Grabow
Keyword(s):  
Tetrel Bond ◽  
Equatorial Belt
Sign in / Sign up

Export Citation Format

Share Document