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Role of organic fluorine in crystal engineering
The design of compounds with novel and improved physico-chemical properties as
advanced functional materials with a specific application spectrum requires the knowledge …
advanced functional materials with a specific application spectrum requires the knowledge …
Ab Initio Investigation of Tetrel Bonds in Isolated Complexes Formed Between a Lewis Acid H3MX, M–O or M–S (M = Si, Ge, or Sn) and the Lewis Bases B = N2, CO, HCCH, PH3, C2H4 …
Isolated complexes of the type B⋯ A in which the noncovalent interaction is a tetrel bond
have been characterized by ab initio calculations at the CCSD (T)(F12c)/cc-pVDZ-F12 level …
have been characterized by ab initio calculations at the CCSD (T)(F12c)/cc-pVDZ-F12 level …
Carbenes as Electron-Pair Donors To CO2 for C···C Tetrel Bonds and C–C Covalent Bonds
Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to identify stable complexes
and molecules and the transition structures that interconvert them on the potential surfaces …
and molecules and the transition structures that interconvert them on the potential surfaces …
Sequestration of carbon dioxide with frustrated Lewis pairs based on N-heterocycles with silane/germane groups
M Ferrer, I Alkorta, J Elguero… - The Journal of Physical …, 2021 - ACS Publications
Frustrated Lewis pairs (FLPs) based on nitrogen heterocycles (pyridine, pyrazole, and
imidazole) with a silane or germane group in the α-position of a nitrogen atom have been …
imidazole) with a silane or germane group in the α-position of a nitrogen atom have been …
A multi-FLP approach for CO 2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation
M Ferrer, I Alkorta, J Elguero… - Physical Chemistry …, 2024 - pubs.rsc.org
The reactivity of B3N3-doped hexa-cata-hexabenzocoronene (B3N3-NG), Al3N3-NG, B3P3-
NG and Al3P3-NG, models of doped nanographenes (NGs), towards carbon dioxide was …
NG and Al3P3-NG, models of doped nanographenes (NGs), towards carbon dioxide was …
Carbon–Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2
Ab initio MP2/aug′-cc-pVTZ calculations were performed to identify equilibrium complexes
and molecules and the transition structures that interconvert them, on the potential energy …
and molecules and the transition structures that interconvert them, on the potential energy …
Do traditional, chlorine-shared, and ion-pair halogen bonds exist? An ab initio investigation of FCl: CNX complexes
Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to determine the structures,
binding energies, and bonding of complexes FCl: CNX, with X= CN, NC, NO2, F, CF3, Cl, Br …
binding energies, and bonding of complexes FCl: CNX, with X= CN, NC, NO2, F, CF3, Cl, Br …
Some measures for making halogen bonds stronger than hydrogen bonds in H 2 CS–HOX (X= F, Cl, and Br) complexes
QZ Li, B **g, R Li, ZB Liu, WZ Li, F Luan… - Physical Chemistry …, 2011 - pubs.rsc.org
The properties and applications of halogen bonds are dependent greatly on their strength. In
this paper, we suggested some measures for enhancing the strength of the halogen bond …
this paper, we suggested some measures for enhancing the strength of the halogen bond …
Hydrogen Bond versus Halogen Bond in Cation–Cation Complexes: Effect of the Solvent
SM Chalanchi, I Alkorta, J Elguero… - …, 2017 - Wiley Online Library
Competition between hydrogen‐(HB) and halogen‐bonded (XB) 4‐ammoniumpyridine and
halogenammonium (NHnF3− nX+; n= 0–3; X= F, Cl, Br, and I) cation–cation complexes are …
halogenammonium (NHnF3− nX+; n= 0–3; X= F, Cl, Br, and I) cation–cation complexes are …
(Pyridin‐2‐ylmethyl)triel Derivatives as Masked Frustrated Lewis Pairs. Interactions and CO2‐Sequestration
M Ferrer, I Alkorta, J Elguero… - ChemPhysChem, 2024 - Wiley Online Library
Abstract The isolated (pyridin‐2‐ylmethyl) triel derivatives (triel= B, Al and Ga) show an
intramolecular N⋅⋅⋅ Tr triel bond as shown by compounds found in the Cambridge …
intramolecular N⋅⋅⋅ Tr triel bond as shown by compounds found in the Cambridge …