Principles and Applications of Density Functional Theory in Inorganic Chemistry, Vols. I and II. Structure and Bonding, Vols. 112 and 113 Edited by N. Kaltoyannis (University College London) and J. E. McGrady (University of York). Series edited by D. M. P. Mingos. Springer-Verlag:  Berlin, Heidelberg, New York. 2004. x + 194 pp. $149.00. ISBN 3-540-21860-2 (Vol. 1) and x + 244 pp. $199.00. ISBN 3-540-21861-0 (Vol. 2).

2005 ◽  
Vol 127 (39) ◽  
pp. 13741-13742
Author(s):  
Michael B. Hall
Keyword(s):  
Inorganic Chemistry ◽  
Density Functional Theory ◽  
New York ◽  
Density Functional ◽  
Functional Theory ◽  
University College ◽  
University College London ◽  
Structure And Bonding

scholarly journals Synthesis of Chromium(II) Complexes with Chelating Bis(alkoxide) Ligand and Their Reactions with Organoazides and Diazoalkanes

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 273 ◽  
Author(s):  
Sudheer S. Kurup ◽  
Richard J. Staples ◽  
Richard L. Lord ◽  
Stanislav Groysman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Aryl Azides ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Chromium Vi ◽  
Imido Complexes ◽  
Structure And Bonding

Synthesis of new chromium(II) complexes with chelating bis(alkoxide) ligand [OO]Ph (H2[OO]Ph = [1,1′:4′,1′’-terphenyl]-2,2′’-diylbis(diphenylmethanol)) and their subsequent reactivity in the context of catalytic production of carbodiimides from azides and isocyanides are described. Two different Cr(II) complexes are obtained, as a function of the crystallization solvent: mononuclear Cr[OO]Ph(THF)2 (in toluene/THF, THF = tetrahydrofuran) and dinuclear Cr2([OO]Ph)2 (in CH2Cl2/THF). The electronic structure and bonding in Cr[OO]Ph(THF)2 were probed by density functional theory calculations. Isolated Cr2([OO]Ph)2 undergoes facile reaction with 4-MeC6H4N3, 4-MeOC6H4N3, or 3,5-Me2C6H3N3 to yield diamagnetic Cr(VI) bis(imido) complexes; a structure of Cr[OO]Ph(N(4-MeC6H4))2 was confirmed by X-ray crystallography. The reaction of Cr2([OO]Ph)2 with bulkier azides N3R (MesN3, AdN3) forms paramagnetic products, formulated as Cr[OO]Ph(NR). The attempted formation of a Cr–alkylidene complex (using N2CPh2) instead forms chromium(VI) bis(diphenylmethylenehydrazido) complex Cr[OO]Ph(NNCPh2)2. Catalytic formation of carbodiimides was investigated for the azide/isocyanide mixtures containing various aryl azides and isocyanides. The formation of carbodiimides was found to depend on the nature of organoazide: whereas bulky mesitylazide led to the formation of carbodiimides with all isocyanides, no carbodiimide formation was observed for 3,5-dimethylphenylazide or 4-methylphenylazide. Treatment of Cr2([OO]Ph)2 or H2[OO]Ph with NO+ leads to the formation of [1,2-b]-dihydroindenofluorene, likely obtained via carbocation-mediated cyclization of the ligand.

Magnetic circular dichroism and density functional theory studies of electronic structure and bonding in cobalt(ii)–N-heterocyclic carbene complexes

2017 ◽  
Vol 46 (39) ◽  
pp. 13290-13299 ◽  
Author(s):  
Theresa E. Iannuzzi ◽  
Yafei Gao ◽  
Tessa M. Baker ◽  
Liang Deng ◽  
Michael L. Neidig
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Strong Dependence ◽  
Cross Coupling ◽  
Functional Theory ◽  
Carbene Complexes ◽  
Highly Effective ◽  
Structure And Bonding

The combination of simple cobalt salts and N-heterocyclic carbene (NHC) ligands has been highly effective in C–H functionalization, hydroarylation and cross-coupling catalysis, though displaying a strong dependence on the identity of the NHC ligand.

scholarly journals A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(ii)–N-heterocyclic carbene complexes

2015 ◽  
Vol 6 (2) ◽  
pp. 1178-1188 ◽  
Author(s):  
Kathlyn L. Fillman ◽  
Jacob A. Przyojski ◽  
Malik H. Al-Afyouni ◽  
Zachary J. Tonzetich ◽  
Michael L. Neidig
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Theory Approach ◽  
Functional Theory ◽  
Carbene Complexes ◽  
Structure And Bonding ◽  
Circular Dichroïsm

Studies of electronic structure and bonding in iron(ii)–NHC complexes using a combined magnetic circular dichroism and DFT approach.

An ab Initio and Density Functional Theory Study of the Structure and Bonding of Sulfur Ylides

2008 ◽  
Vol 112 (2) ◽  
pp. 336-341 ◽  
Author(s):  
Jean M. Standard ◽  
Beth A. Copack ◽  
Tami K. Johnson ◽  
David E. Przybyla ◽  
Shelley R. Graham ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sulfur Ylides ◽  
Structure And Bonding

Contrasting 1D tunnel-structured and 2D layered polymorphs of V2O5: relating crystal structure and bonding to band gaps and electronic structure

2016 ◽  
Vol 18 (23) ◽  
pp. 15798-15806 ◽  
Author(s):  
Thomas M. Tolhurst ◽  
Brett Leedahl ◽  
Justin L. Andrews ◽  
Peter M. Marley ◽  
Sarbajit Banerjee ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Gaps ◽  
Structure Property ◽  
Functional Theory ◽  
X Ray ◽  
Structure Property Relationships ◽  
Structure And Bonding

An elucidation of structure–property relationships in V2O5 polymorphs using synchrotron X-ray spectroscopy and density functional theory calculations.

Sign in / Sign up

Export Citation Format

Share Document