The Use of Density Functional Theory To Understand and Predict Structures and Bonding in Main Group Compounds with Multiple Bonds

1998 ◽  
Vol 120 (8) ◽  
pp. 1795-1799 ◽  
Author(s):  
F. Albert Cotton ◽  
Alan H. Cowley ◽  
Xuejun Feng
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Main Group ◽  
Multiple Bonds ◽  
Functional Theory ◽  
Main Group Compounds

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

2019 ◽  
Vol 21 (33) ◽  
pp. 18048-18058 ◽  
Author(s):  
Lukas Trombach ◽  
Sebastian Ehlert ◽  
Stefan Grimme ◽  
Peter Schwerdtfeger ◽  
Jan-Michael Mewes
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Chemical Nature ◽  
Main Group ◽  
Functional Theory ◽  
Main Group Elements ◽  
Bulk Properties ◽  
Computational Exploration

Presenting an accurate yet efficient plane-wave DFT approach for the computational exploration of the bulk properties of the super-heavy main-group elements including copernicium (Cn–Og, Z = 112–118).

Hydroarylation of olefins catalysed by a dimeric ytterbium(II) alkyl

2021 ◽  
Author(s):  
GM Richardson ◽  
I Douair ◽  
Scott Cameron ◽  
Joe Bracegirdle ◽  
Robert Keyzers ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Room Temperature ◽  
Main Group ◽  
Functional Theory

Although the nucleophilic alkylation of aromatics has recently been achieved with a variety of potent main group reagents, all of this reactivity is limited to a stoichiometric regime. We now report that the ytterbium(II) hydride, [BDI YbH] (BDI = CH[C(CH )NDipp] , Dipp = 2,6-diisopropylphenyl), reacts with ethene and propene to provide the ytterbium(II) n-alkyls, [BDI YbR] (R = Et or Pr), both of which alkylate benzene at room temperature. Density functional theory (DFT) calculations indicate that this latter process operates through the nucleophilic (S 2) displacement of hydride, while the resultant regeneration of [BDI YbH] facilitates further reaction with ethene or propene and enables the direct catalytic (anti-Markovnikov) hydroarylation of both alkenes with a benzene C-H bond. Dipp Dipp Dipp Dipp 2 3 2 2 N 2

The chemical response of main-group extended solids to formal mixed valency: the case of Li x BC

2007 ◽  
Vol 366 (1862) ◽  
pp. 55-62 ◽  
Author(s):  
A.M Fogg ◽  
G.R Darling ◽  
J.B Claridge ◽  
J Meldrum ◽  
M.J Rosseinsky
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Main Group ◽  
Experimental Measurements ◽  
Functional Theory ◽  
Mixed Valency ◽  
Extended Solids ◽  
Chemical Response

The introduction of mixed valency into extended main-group solids is discussed using the example of hole-doped LiBC, where a combination of experimental measurements and density functional theory calculations is used to understand the observed electronic properties in terms of deviation from the expected rigid-band electronic structure behaviour.

Actinide (An = Th–Pu) dimetallocenes: promising candidates for metal–metal multiple bonds

2015 ◽  
Vol 44 (39) ◽  
pp. 17045-17053 ◽  
Author(s):  
Cong-Zhi Wang ◽  
John K. Gibson ◽  
Jian-Hui Lan ◽  
Qun-Yan Wu ◽  
Yu-Liang Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Multiple Bonds ◽  
Functional Theory ◽  
Multiple Bonding ◽  
Metal Metal

Density Functional Theory (DFT) calculations on the actinide dimetallocenes An2Cp*2 (Cp* = C5(CH3)5, An = Th–Pu) reveal the nature of actinide–actinide multiple bonding in these species.

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

2014 ◽  
Vol 11 (1) ◽  
pp. 82-90 ◽  
Author(s):  
Rebecca K. Carlson ◽  
Giovanni Li Manni ◽  
Andrew L. Sonnenberger ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Main Group ◽  
Functional Theory ◽  
Barrier Heights ◽  
Pair Density

scholarly journals Hydroarylation of olefins catalysed by a dimeric ytterbium(II) alkyl

2021 ◽  
Author(s):  
GM Richardson ◽  
I Douair ◽  
Scott Cameron ◽  
Joe Bracegirdle ◽  
Robert Keyzers ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Room Temperature ◽  
Main Group ◽  
Functional Theory

Although the nucleophilic alkylation of aromatics has recently been achieved with a variety of potent main group reagents, all of this reactivity is limited to a stoichiometric regime. We now report that the ytterbium(II) hydride, [BDI YbH] (BDI = CH[C(CH )NDipp] , Dipp = 2,6-diisopropylphenyl), reacts with ethene and propene to provide the ytterbium(II) n-alkyls, [BDI YbR] (R = Et or Pr), both of which alkylate benzene at room temperature. Density functional theory (DFT) calculations indicate that this latter process operates through the nucleophilic (S 2) displacement of hydride, while the resultant regeneration of [BDI YbH] facilitates further reaction with ethene or propene and enables the direct catalytic (anti-Markovnikov) hydroarylation of both alkenes with a benzene C-H bond. Dipp Dipp Dipp Dipp 2 3 2 2 N 2

Multiple Bonds in Novel Uranium-Transition Metal Complexes

2019 ◽  
Author(s):  
Prachi Sharma ◽  
Dale Pahls ◽  
Bianca Ramirez ◽  
Connie C. Lu ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Transition Metal ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Multiple Bonds ◽  
Functional Theory ◽  
Heterobimetallic Complexes

We used density functional theory and multireference wave-function based methods to predict new heterobimetallic complexes featuring a uranium and a first-row transition metal. The quantum mechanical calculations predict a five-fold bonding between uranium and manganese metals.

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