Results 211 to 220 of about 11,878 (257)
First Examples of s-Metal Complexes with Subporphyrazine and Its Phenylene-Annulated Derivatives: DFT Calculations. [PDF]
Int J Mol SciChachkov DV, Mikhailov OV, Girichev GV.
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Hydrogen-bonded salt cocrystals of xenon difluoride and protonated perfluoroamides.
CrystEngCommUran E, Lozinšek M.
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Beryllium and Strong Hydrogen Bonds
Journal of Occupational and Environmental Hygiene, 2009We compare beryllium to H+ and show that beryllium can displace H+ in many "strong hydrogen bonds" where Be as a "tetrahedral proton" (O-Be-O angle is tetrahedral as opposed to the nearly linear O-H-O angle) is thermodynamically preferred. The strong hydrogen bond provides two advantages.
T Mark, McCleskey, Brian L, Scott
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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 ...
K Eskandari
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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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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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Beryllium bonding with noble gas atoms
Journal of Computational Chemistry, 2022AbstractQuantum chemical calculations were carried out to investigate the nature of the bonding between a neutral Be3ring and noble gas atom. Electronic structure calculation for these complexes was carried out at different computational levels in association with natural bond orbital, quantum theory of atoms in molecules, electron localization ...
Lakhya Jyoti Mazumder +3 more
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Annual Review of Physical Chemistry, 2011
Beryllium clusters provide an ideal series for exploring the evolution from discrete molecules to the metallic state. The beryllium dimer has a formal bond order of zero, but the molecule is weakly bound. In contrast, bulk-phase beryllium is a hard metal with a high melting point.
Michael C, Heaven +2 more
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Beryllium clusters provide an ideal series for exploring the evolution from discrete molecules to the metallic state. The beryllium dimer has a formal bond order of zero, but the molecule is weakly bound. In contrast, bulk-phase beryllium is a hard metal with a high melting point.
Michael C, Heaven +2 more
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Triple bonding between beryllium and nitrogen in HNBeCO
Chemical Communications, 2022HNBeCO is generated in a neon matrix and identified via vibrational spectroscopy. It possesses an unprecedented triple bond, consisting of two π-bonds and a dative σ-bond, with the former bonds being much stronger than the latter bond.
Lina Wang +5 more
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