Noncovalent bond between tetrel π-hole and hydride

2021 ◽  
Author(s):  
Na Liu ◽  
Jiaxing Liu ◽  
Qingzhong Li ◽  
Steve Scheiner
Keyword(s):  
Noncovalent Bond

The π-hole above the plane of the X2T’Y molecule (T’=Si, Ge, Sn; X= F, Cl, H; Y=O, S) was allowed to interact with the TH hydride of TH(CH3)3 (T=Si, Ge,...

Supramolecular Chemotherapy: Noncovalent Bond Synergy of Cucurbit[7]uril against Human Colorectal Tumor Cells

Langmuir ◽  
2021 ◽  
Author(s):  
Yueyue Chen ◽  
Li Jing ◽  
Qingtao Meng ◽  
Bin Li ◽  
Rui Chen ◽  
...  
Keyword(s):  
Tumor Cells ◽  
Colorectal Tumor ◽  
Noncovalent Bond

scholarly journals Versatility of the Cyano Group in Intermolecular Interactions

Molecules ◽  
2020 ◽  
Vol 25 (19) ◽  
pp. 4495
Author(s):  
Steve Scheiner
Keyword(s):  
Intermolecular Interactions ◽  
Lewis Acid ◽  
Electrostatic Potential ◽  
Cyano Group ◽  
Acid Molecule ◽  
Cyclic System ◽  
Precise Nature ◽  
Noncovalent Bond ◽  
Positive Region ◽  
Cyano Groups

Several cyano groups are added to an alkane, alkene, and alkyne group so as to construct a Lewis acid molecule with a positive region of electrostatic potential in the area adjoining these substituents. Although each individual cyano group produces only a weak π-hole, when two or more such groups are properly situated, they can pool their π-holes into one much more intense positive region that is located midway between them. A NH3 base is attracted to this site, where it forms a strong noncovalent bond to the Lewis acid, amounting to as much as 13.6 kcal/mol. The precise nature of the bonding varies a bit from one complex to the next but typically contains a tetrel bond to the C atoms of the cyano groups or the C atoms of the linkage connecting the C≡N substituents. The placement of the cyano groups on a cyclic system like cyclopropane or cyclobutane has a mild weakening effect upon the binding. Although F is comparable to C≡N in terms of electron-withdrawing power, the replacement of cyano by F substituents substantially weakens the binding with NH3.

scholarly journals Three-Dimensional Supramolecular Network Directed by Intermolecular Interactions in [Pb2(dmp)2(hfacac)4]

2009 ◽  
Vol 6 (4) ◽  
pp. 1085-1090
Author(s):  
Farzin Marandi ◽  
Lotfali Saghatforoush ◽  
Hossein Farzaneh
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
H Nmr ◽  
Noncovalent Bond ◽  
Donor And Acceptor ◽  
Anionic Ligands ◽  
C Nmr

To investigate the interactions between noncovalent bond donor and acceptor giving rise to three dimensional networks, compound [Pb2(dmp)2(hfacac)2] (1) (dmp = 2,9-dimethyl-1,10-henanthroline and Hhfacac = hexafluoroacetylacetonate) has been prepared and characterized by elemental analysis, IR,1H NMR, and13C NMR spectroscopy and its crystal structures was investigated. The single crystal structure show the coordination number of Pb(II) to be eight with twoN-donor atoms from a “dmp” ligand and sixO-donors from the anionic ligands. The supramolecular structure of 1 is realized by weak directional C–H∙∙∙O–C, C–F∙∙∙F–C andπ–πstacking interactions.

Effects of carbon chain substituents on the P⋯N noncovalent bond

2012 ◽  
Vol 536 ◽  
pp. 30-33 ◽  
Author(s):  
Upendra Adhikari ◽  
Steve Scheiner
Keyword(s):  
Carbon Chain ◽  
Noncovalent Bond

Polyimide foams with outstanding flame resistance and mechanical properties by the incorporation of noncovalent bond modified graphene oxide

2020 ◽  
Vol 44 (28) ◽  
pp. 12068-12078 ◽  
Author(s):  
Hongtao Liu ◽  
Huafeng Tian ◽  
Yuanyuan Yao ◽  
Aiming Xiang ◽  
Haisong Qi ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Thermal Stability ◽  
Graphene Oxide ◽  
Flame Resistance ◽  
Noncovalent Bond ◽  
Composite Foams ◽  
Modified Graphene Oxide ◽  
Modified Graphene

PI composite foams were in situ generated by incorporating modified GO to further improve flame resistance, thermal stability and mechanical properties.

scholarly journals Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra

Molecules ◽  
2019 ◽  
Vol 24 (15) ◽  
pp. 2822 ◽  
Author(s):  
Jia Lu ◽  
Steve Scheiner
Keyword(s):  
Nmr Spectra ◽  
Central Atom ◽  
Atomic Charges ◽  
Halogen Bonds ◽  
Frequency Shifts ◽  
Ir And Nmr Spectra ◽  
The Third ◽  
Noncovalent Bond ◽  
Spectroscopic Characteristics ◽  
Tetrel Bonds

Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) with NH3 in order to form an A⋯N noncovalent bond, where A refers to the central atom. Geometries, energetics, atomic charges, and spectroscopic characteristics of these complexes were evaluated via DFT calculations. In all cases, the A–F bond, which is located opposite the base and is responsible for the σ-hole on the A atom, elongates and its stretching frequency undergoes a shift to the red. This shift varies from 42 to 175 cm−1 and is largest for the halogen bonds, followed by chalcogen, tetrel, and then pnicogen. The shift also decreases as the central A atom is enlarged. The NMR chemical shielding of the A atom is increased while that of the F and electron donor N atom are lowered. Unlike the IR frequency shifts, it is the third-row A atoms that undergo the largest change in NMR shielding. The change in shielding of A is highly variable, ranging from negligible for FSnH3 all the way up to 1675 ppm for FBr, while those of the F atom lie in the 55–422 ppm range. Although smaller in magnitude, the changes in the N shielding are still easily detectable, between 7 and 27 ppm.

Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond

2009 ◽  
Vol 113 (28) ◽  
pp. 8132-8135 ◽  
Author(s):  
Weizhou Wang ◽  
Baoming Ji ◽  
Yu Zhang
Keyword(s):  
Halogen Bond ◽  
Chalcogen Bond ◽  
Noncovalent Bond
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