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Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals
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Theory and applications of computational chemistry : the first forty years
Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical and Computational. A Dynamical, Time-Dependent View of Molecular Theory. Computation of Non-covalent…
Energy decomposition analysis
The energy decomposition analysis (EDA) is a powerful method for a quantitative interpretation of chemical bonds in terms of three major expressions. The instantaneous interaction energy ΔEint…
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The Chemical Bond: Fundamental Aspects of Chemical Bonding
This is the perfect complement to "Chemical Bonding Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and…
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A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
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The nature of the bonding in transition-metal compounds.
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Synthesis and Characterization of a Neutral Tricoordinate Organoboron Isoelectronic with Amines
TLDR
The synthesis of a neutral tricoordinate boron derivative is reported, which acts as a Lewis base and undergoes one-electron oxidation into the corresponding radical cation.
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Why is BCl3 a stronger Lewis acid with respect to strong bases than BF3?
Geometries and bond dissociation energies of the complexes Cl(3)B[bond]NH(3) and F(3)B[bond]NH(3) have been calculated using DFT (PW91) and ab initio methods at the MP2 and CCSD(T) levels using large…
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Aromaticity in metallabenzenes.
TLDR
Comparison of the pi-bonding strength in the metallacyclic compounds with acylic reference molecules indicates that metallabenzenes should be considered as aromatic compounds whose extra stabilization due to aromatic conjugation is weaker than in benzene.
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Helium bonding in singly and doubly charged first-row diatomic cations HeXn+ (X = Li-Ne; n = 1,2)
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