scholarly journals Steric Crowding in Tetrel Bonds

2018 ◽  
Vol 122 (9) ◽  
pp. 2550-2562 ◽  
Author(s):  
Steve Scheiner
Keyword(s):  
Steric Crowding ◽  
Tetrel Bonds

scholarly journals Crystal structure of 2-benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2014 ◽  
Vol 70 (12) ◽  
pp. 525-527 ◽  
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Maharani ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Compound C ◽  
Centroid Distance ◽  
Steric Crowding ◽  
Benzene Rings ◽  
Group A

The title compound, C25H25N3O, comprises a 2-aminopyridine ring fused with a cycloheptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013 Å) carries three substituents,viz.a benzylamino group, a methoxyphenyl ring and a carbonitrile group. The N atom of the carbonitrile group is significantly displaced [by 0.2247 (1) Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91 (7)° and to the pyridine ring by 76.68 (7) and 49.80 (6)°, respectively. In the crystal, inversion dimers linked by pairs of N—H...Nnitrilehydrogen bonds generateR22(14) loops. The dimers are linked by C—H...π and slipped parallel π–π interactions [centroid–centroid distance = 3.6532 (3) Å] into a three-dimensional structure.

2,5-Bis(3,7-dichloroquinolin-8-yl)-1,3,4-oxadiazole

2006 ◽  
Vol 62 (7) ◽  
pp. o2594-o2595 ◽  
Author(s):  
E Ye ◽  
Yong-Wei Zhang ◽  
Hui Wang ◽  
Yun-Yin Niu ◽  
Seik Weng Ng
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Triazole Ring ◽  
The Other ◽  
Central Ring ◽  
Steric Crowding

In the title molecular structure, C20H8Cl4N4O, the 1,3,4-triazole ring is twisted with an r.m.s. deviation of 0.0035 Å. One of the quinolinyl substituents makes a dihedral angle of 55.8 (1)° with respect to the central ring, while the other is rotated by 71.7 (1)°; these twists are necessary to relieve steric crowding.

The antioxidant methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

2014 ◽  
Vol 70 (11) ◽  
pp. 1050-1053 ◽  
Author(s):  
Xiang Li ◽  
Zhi-Gang Wang ◽  
Hou-He Chen ◽  
Sheng-Gao Liu
Keyword(s):  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Methyl Acrylate ◽  
Title Compound ◽  
Intermolecular Hydrogen Bonding ◽  
Tert Butyl ◽  
Ester Carbonyl ◽  
Compound C ◽  
Steric Crowding

The title compound, C18H28O3, was prepared by the reaction of 2,6-di-tert-butylphenol with methyl acrylate under basic conditions using dimethyl sulfoxide as the promoter. The structure of this antioxidant indicates significant strain between theortho tert-butyl substituents and the phenolic OH group. In spite of the steric crowding of the OH group, it participates in intermolecular hydrogen bonding with the ester carbonyl O atom.

Characterizing hydrogen and tetrel bonds in clusters of CO2 with carboxylic acids.

2021 ◽  
Author(s):  
Weixing Li ◽  
Sonia Melandri ◽  
Luca Evangelisti ◽  
Camilla Calabrese ◽  
Annalisa Vigorito ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Microwave Spectrum ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Tetrel Bonds

The interaction between carbon dioxide and planar carboxylic acids has been investigated through the analysis of the microwave spectrum of the acrylic acid·CO2 complex and quantum chemical modeling of the...

Insight into the π-hole···π-electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons

2017 ◽  
Vol 118 (8) ◽  
pp. e25521 ◽  
Author(s):  
Shaojie Shen ◽  
Yanli Zeng ◽  
Xiaoyan Li ◽  
Lingpeng Meng ◽  
Xueying Zhang
Keyword(s):  
Unsaturated Hydrocarbons ◽  
Tetrel Bonds ◽  
Insight Into

scholarly journals π-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes

Crystals ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 112
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Quantum Theory ◽  
Crystal Structures ◽  
Lewis Acid ◽  
Natural Bond Orbital ◽  
Database Search ◽  
Lewis Base ◽  
Atoms In Molecules ◽  
Acid Properties ◽  
Structural Database ◽  
Tetrel Bonds

The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel center often possesses the configuration of a trigonal bipyramid or octahedron. The calculations were also carried out on dimers of dichlorogermylene and dibromogermylene and on complexes of these germylenes with one and two 1,4-dioxide molecules. The Ge⋯Cl, Ge⋯Br, and Ge⋯O interactions are analyzed. The Ge⋯O interactions in the above mentioned germylene complexes may be classified as the π-hole tetrel bonds. The MP2 calculations are supported by the results of the Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbital (NBO) approaches.

Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si, Ge, Sn)

2019 ◽  
Vol 30 (4) ◽  
pp. 1301-1313 ◽  
Author(s):  
Lijuan Wang ◽  
Xiaoyan Li ◽  
Yanli Zeng ◽  
Lingpeng Meng ◽  
Xueying Zhang
Keyword(s):  
Tetrel Bonds
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