Results 11 to 20 of about 11,878 (257)
The Importance of Strain (Preorganization) in Beryllium Bonds [PDF]
Molecules, 2020 In order to explore the angular strain role on the ability of Be to form strong beryllium bonds, a theoretical study of the complexes of four beryllium derivatives of orthocloso-carboranes with eight molecules (CO, N2, NCH, CNH, OH2, SH2, NH3, and PH3 ...
Ibon Alkorta +5 more
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Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y− Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br) [PDF]
Molecules, 2015 A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F) has been carried out by means of MP2/aug′-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y− (Y = Cl and Br) have been analyzed. Geometric,
Marta Marín-Luna +4 more
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Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives [PDF]
Molecules, 2021 Intramolecular interactions are shown to be key for favoring a given structure in systems with a variety of conformers. In ortho-substituted benzene derivatives including a beryllium moiety, beryllium bonds provide very large stabilizations with respect ...
Tsai I-Ting +4 more
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Beryllium Dimer Reactions with Acetonitrile: Formation of Strong Be−Be Bonds [PDF]
Molecules, 2023 Laser ablated Be atoms have been reacted with acetonitrile molecules in 4 K solid neon matrix. The diberyllium products BeBeNCCH3 and CNBeBeCH3 have been identified by D and 13C isotopic substitutions and quantum chemical calculations.
Fei Cong +4 more
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Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes
Molecules, 2021 The aim of this article is to present results of theoretical study on the properties of C⋯M bonds, where C is either a carbene or carbodiphosphorane carbon atom and M is an acidic center of MX2 (M = Be, Mg, Zn).
Mirosław Jabłoński
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Modulating the Strength of Hydrogen Bonds through Beryllium Bonds
Journal of Chemical Theory and Computation, 2012 The mutual influence between beryllium bonds and inter- or intramolecular hydrogen bonds (HBs) has been investigated at the B3LYP/6-311++G(3df,2p) level of theory, using the complexes between imidazole dimer and malonaldehyde with BeH2 and BeF2 as suitable model systems.
Mó, O. +3 more
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Creating σ‐Holes through the Formation of Beryllium Bonds
Chemistry – A European Journal, 2015 AbstractThrough the use of ab initio theoretical models based on MP2/aug‐cc‐pVDZ‐optimized geometries and CCSD(T)/aug‐cc‐pVTZ and CCSD(T)/aug‐c‐pVDZ total energies, it has been shown that the significant electron density rearrangements that follow the formation of a beryllium bond may lead to the appearance of a σ‐hole in systems that previously do not
Brea, O. +4 more
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Vibrational properties of OH groups associated with divalent cations in corundum (α-Al2O3) [PDF]
European Journal of Mineralogy, 2023 The infrared spectra of synthetic corundum (α-Al2O3) samples either doped directly with divalent cations (Mg2+) or containing divalent cations formed by reduction of trivalent cations in H2 gas (Co2+, Ni2+) may display broad OH stretching bands at ∼3000 ...
M. C. Jollands +6 more
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Sci, 2022 The stability of malonaldehyde is governed by intramolecular hydrogen bonds (IMHBs) as well as in malonaldehyde-like systems where oxygen is replaced by N or S at any of the basic sites.
M. Merced Montero-Campillo +2 more
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Perturbating Intramolecular Hydrogen Bonds through Substituent Effects or Non-Covalent Interactions
Molecules, 2021 An analysis of the effects induced by F, Cl, and Br-substituents at the α-position of both, the hydroxyl or the amino group for a series of amino-alcohols, HOCH2(CH2)nCH2NH2 (n = 0–5) on the strength and characteristics of their OH···N or NH···O ...
Al Mokhtar Lamsabhi +2 more
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