Density distributions and chemical bonding in diatomic molecules of the transition metals

1969 ◽  
Vol 73 (5) ◽  
pp. 1356-1363 ◽  
Author(s):  
Irwin Cohen ◽  
K. Douglas Carlson
Keyword(s):  
Transition Metals ◽  
Chemical Bonding ◽  
Diatomic Molecules ◽  
Density Distributions

Calculation of Compton Profiles Using the DV-Xα Method for 14 Electron Diatomic Molecules

2011 ◽  
Vol 497 ◽  
pp. 19-25 ◽  
Author(s):  
Kohjiro Kobayashi ◽  
Hiroshi Sakurai
Keyword(s):  
Configuration Interaction ◽  
Chemical Bonding ◽  
Diatomic Molecules ◽  
Covalent Bonding ◽  
Ionic Bonding ◽  
Hartree Fock

Isotropic and directional Compton profiles are calculated for 14 electron diatomic molecules, N2, CO, and BF, using the DV-Xα method. In order to investigate the effect of chemical bonding for Compton profiles, parallel and perpendicular directional Compton profiles to the molecules are calculated and compared with the results from Hartree-Fock and configuration interaction methods. The DV-Xα method could describe the more detailed character of covalent bonding than that of ionic bonding.

scholarly journals Comment on “Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals”

Science ◽  
2019 ◽  
Vol 365 (6453) ◽  
pp. eaay2355 ◽  
Author(s):  
Clark R. Landis ◽  
Russell P. Hughes ◽  
Frank Weinhold
Keyword(s):  
Transition Metals ◽  
Electron Density ◽  
Alkaline Earth ◽  
Reference State ◽  
Energy Decomposition ◽  
Density Distributions

Wu et al. (Reports, 31 August 2018, p. 912) claim that recently characterized octacarbonyls of Ca, Sr, and Ba mimic the classical Dewar-Chatt-Duncanson bonding motif of transition metals. This claim, which contradicts known chemistry and computed electron density distributions, originates in the assumption of a flawed reference state for energy decomposition analyses.

ChemInform Abstract: Ferromagnetism in Transition Metals: A Chemical Bonding Approach.

ChemInform ◽  
2010 ◽  
Vol 30 (30) ◽  
pp. no-no
Author(s):  
Gregory A. Landrum ◽  
Richard Dronskowski
Keyword(s):  
Transition Metals ◽  
Chemical Bonding

Bonding in Small Diatomic Molecules: an Analysis Using Simplified Group Function (SGF) Theory

1994 ◽  
Vol 47 (11) ◽  
pp. 2047
Author(s):  
WA Shapley ◽  
PE Schipper
Keyword(s):  
Complex Systems ◽  
Conceptual Model ◽  
Chemical Bonding ◽  
Diatomic Molecules ◽  
Interatomic Potentials ◽  
Group Function ◽  
Schmidt Orthogonalization ◽  
Variational Approaches

Simplified group function (SGF) theory is used to analyse the energetic contributions to the interatomic potentials of the diatomics H2+, H2, He2+ and He2. These species, which contain one, two, three and four electrons respectively, range from the strongly (H2) to the weakly (He2) bonded chemical entities. SGF theory provides a simple conceptual model of the processes occurring during chemical bonding, and the results obtained in this work may be generalized so as to explain the bonding in larger, more complex systems. The relative merits of the perturbational and variational approaches and of the Lowdin and Gram-Schmidt orthogonalization procedures are discussed.

scholarly journals Malcolm L. H. Green. 16 April 1936 — 24 July 2020

2021 ◽  
Author(s):  
Robert H. Crabtree
Keyword(s):  
Heterogeneous Catalysis ◽  
Transition Metals ◽  
Organometallic Chemistry ◽  
Chemical Bonding ◽  
Classification Scheme ◽  
Covalent Bond ◽  
Organometallic Compounds ◽  
Nucleophilic Attack ◽  
Transition Elements ◽  
The Uk

Malcolm Green was a remarkable man—even a short meeting was enough to make this clear. He had that rare charismatic ability to connect personally with those around him, whatever their rank or status. Generous of his time with his current coworkers, he also made sure to provide help, encouragement or advice to his alumni as the need arose during their subsequent careers. Inspired by his lead, an unusually large number of them have become widely known figures in chemistry in the UK and beyond. Malcolm laid out his view on his students on one occasion when a visitor to the lab commented on how quickly a large sum had been raised by his alumni for a lectureship in his name. ‘They must really love you’, he said, to which Malcolm replied with his simple philosophy: ‘If you love them, they will love you.’ Malcolm's infectious passion for science and his imaginative approach led him in many diverse directions during his career. Although his signature field was organometallic chemistry, he made later important contributions in nanomaterials and heterogeneous catalysis. Always interested in the reasons why Nature behaves as it does, he pioneered several new and imaginative methods for interpreting and understanding chemical bonding and reactivity, such as the covalent bond classification scheme or the rules for predicting the regiochemistry of nucleophilic attack on organometallics. He cared deeply about education and was the author of the first textbook devoted to the organometallic chemistry of the transition metals, Organometallic compounds. Volume 2: the transition elements , which originally appeared as early as 1968.

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