Effect of d-orbital occupation on the coordination geometry of metal hydrates: full-gradient ab initio calculations on metal ion monohydrates

1988 ◽  
Vol 27 (8) ◽  
pp. 1417-1421 ◽  
Author(s):  
Randall D. Davy ◽  
Michael B. Hall
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ion ◽  
Coordination Geometry ◽  
Orbital Occupation

Ab Initio calculations applied to problems in metal ion chemistry

1996 ◽  
pp. 47-87 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff ◽  
Harry Partridge
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ion ◽  
Ion Chemistry

Theoretical Studies on the Effect of N-Substitution on the Hydrogen Bonds of Metal Ion/Water/Amide Complexes

1984 ◽  
Vol 39 (7) ◽  
pp. 686-691
Author(s):  
Kritsana P. Sagarik ◽  
Bernd M. Rode
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Metal Ions ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ion ◽  
Basis Set ◽  
Theoretical Studies ◽  
Backbone Atoms ◽  
Atomic Populations

The effect of N-substitution on the hydrogen bonds of metal ion/water/amide complexes is studied on Li+/N-methylformamide-water as an example. Using the energies and Mulliken atomic populations derived from ab initio calculations with minimal GLO basis set, the Li+/Nmethyl formamide-water and Li+/formamide-water complexes are compared. The transference of the effect of metal ions along the molecular structure seems to have a profound relationship to the bond polarizabilities of the backbone atoms. This can be discussed qualitatively in terms of changes in the Mulliken atomic publications.

Synthesis and Structure of the First Transition Metal Complex with Methanesulfonylhydrazine as a Ligand

2002 ◽  
Vol 57 (8) ◽  
pp. 865-867 ◽  
Author(s):  
A. Ienco ◽  
C. Mealli ◽  
N. I. Dodoff
Keyword(s):  
Transition Metal ◽  
Transition State ◽  
Metal Complex ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Stationary Point ◽  
Transition Metal Complex ◽  
Free Ligand ◽  
Coordination Geometry ◽  
X Ray

The article reports the first transitionmetal complex of methanesulfonylhydrazine, a molecule known for important pharmacological and chemical applications. The complex [ZnCl2(MSH)2], MSH = CH3SO2NHNH2, has been synthesized and its structure characterized by means of X-ray analysis. The coordination geometry is pseudo-tetrahedral and the ligand MSH adopts a conformation that was found by previous ab initio calculations to be a transition state and not a stationary point for the free ligand.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document