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2016
The main characteristics of beryllium bonds formed by the interaction of different Lewis bases with BeX2 (X = H, F) moieties have been analyzed by means of the Charge Displacement (CD) function. This analysis is systematically compared with that provided by other approaches based on the topology of the electron density, namely the quantum theory of ...
Mykolayivna Lemishko +11 more
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The main characteristics of beryllium bonds formed by the interaction of different Lewis bases with BeX2 (X = H, F) moieties have been analyzed by means of the Charge Displacement (CD) function. This analysis is systematically compared with that provided by other approaches based on the topology of the electron density, namely the quantum theory of ...
Mykolayivna Lemishko +11 more
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Planar Hexacoordinate Beryllium: Covalent Bonding Between s–block Metals
Chemistry – A European Journal, 2023AbstractAchieving a planar hypercoordinate arrangement of s‐block metals through covalent bonding with ligands is challenging due to the strong ionicity involved. Herein, we report the first case of a neutral binary global minimum containing a planar hexacoordinate beryllium atom. The central Be atom is coordinated by six active Be atoms, the latter in
Bo Jin +4 more
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Angewandte Chemie International Edition, 2016
AbstractChemical bonding is at the heart of chemistry. Recent work on high bond orders between homonuclear transition metal atoms has led to ultrashort metal−metal (TM−TM) distances defined as dM−M<1.900 Å. The present work is a computational design and characterization of novel main group species containing ultrashort metal−metal distances (1.728–1.
Caixia, Yuan +3 more
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AbstractChemical bonding is at the heart of chemistry. Recent work on high bond orders between homonuclear transition metal atoms has led to ultrashort metal−metal (TM−TM) distances defined as dM−M<1.900 Å. The present work is a computational design and characterization of novel main group species containing ultrashort metal−metal distances (1.728–1.
Caixia, Yuan +3 more
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Characteristics of beryllium bonds; a QTAIM study
Journal of Molecular Modeling, 2012The nature of beryllium bonds formed between BeX2 (X is H, F and Cl) and some Lewis bases have been investigated. The distribution of the Laplacian of electron density shows that there is a region of charge depletion around the Be atom, which, according to Laplacian complementary principal, can interact with a region of charge concentration of an atom ...
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Changing Weak Halogen Bonds into Strong Ones through Cooperativity with Beryllium Bonds
The Journal of Physical Chemistry A, 2014The mutual interaction between beryllium bonds and halogen bonds within H2Be···FCl···Base complexes, where Base includes a wide set of N- and O-containing Lewis bases, has been studied at the M06-2X/6-31+G(d,p) level of theory. The reliability of this theoretical model was assessed by comparison with ab initio CCSD/aug-cc-pVTZ reference calculations ...
Laura, Albrecht +3 more
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Tunnel (virtual) chemical bond in beryllium biscyclopentadienyl
Bulletin of the Academy of Sciences of the USSR Division of Chemical Science, 19701. In Be(C5H5)2 the Be atom effects a tunnel chemical bond between the cyclopentadienyl rings. 2. On the basis of the spectral and structural data an estimate was made of the height of the potential barrier (1.4–2.9 kcal/mole) and the life span of the atom in one of the potential holes (1O−12−1O−13sec).
S. P. Ionov, G. V. Ionova
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In Silico Search for Boron‐Beryllium Dative Bond
European Journal of Inorganic Chemistry, 2020Quantum chemical calculations have been performed to search for the possibility of dative bond formation between two old neighbors, boron and beryllium. The studied compounds have been found to have high bond dissociation energies. The thermodynamics of their formation is also very favorable.
Amlan Jyoti Kalita +5 more
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Diffusion-bonded beryllium aluminum optical structures
SPIE Proceedings, 2003Beryllium aluminum material can present significant advantages for optical support structures. A very likely advantage of beryllium aluminum compared to aluminum or titanium for such structures is its higher specific stiffness. However, beryllium aluminum material is significantly more expensive than most competing materials.
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On the existence and characteristics of π-beryllium bonds
Phys. Chem. Chem. Phys., 2014The existence of π-beryllium bonds explains the stability of the complexes between ethylene and acetylene and BeX2(X = H, F, and Cl) derivatives.
Estefanía Fernández, Villanueva +2 more
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Exergonic and Spontaneous Production of Radicals through Beryllium Bonds
Angewandte Chemie International Edition, 2016AbstractHigh‐level ab initio calculations show that the formation of radicals, by the homolytic bond fission of Y−R (Y=F, OH, NH2; R=CH3, NH2, OH, F, SiH3, PH2, SH, Cl, NO) bonds is dramatically favored by the association of the molecule with BeX2 (X=H and Cl) derivatives.
Oriana Brea +5 more
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