INDO calculations of spin density

1970 ◽  
Vol 23 (7) ◽  
pp. 1333 ◽  
Author(s):  
MJ Scarlett ◽  
AT Casey ◽  
RA Craig
Keyword(s):  
Spin Density ◽  
Nickel Complexes ◽  
Spin Transfer ◽  
Indo Calculations ◽  
Substituted Pyridines ◽  
Overlap Method ◽  
Neglect Of Differential Overlap

Calculations of spin density on the ligand have been made by the "intermediate neglect of differential overlap" method for nickel complexes. The ligands studied are substituted pyridines and pyridine N-oxides and also benzonitrile. The agreement between theory and N.M.R. and e.s.r. measurements is superior to previous calculations. The calculations show that in all ligands except benzonitrile the direction of spin transfer is from ligand to metal.

(Cyclopentadienyl)dihalogenochromium-Donor Compounds. Synthesis and NMR Investigation

1995 ◽  
Vol 50 (11) ◽  
pp. 1739-1747 ◽  
Author(s):  
Brigitte Bräunlein ◽  
Frank H. Köhler ◽  
Werner Strauß ◽  
Harald Zeh
Keyword(s):  
Dynamic Behavior ◽  
Spin Density ◽  
Nmr Spectra ◽  
Rapid Identification ◽  
Spin Transfer ◽  
H Nmr ◽  
Electronegative Substituent ◽  
Intramolecular Dynamic ◽  
Nmr Signals

A series of paramagnetic (S = 3/2) chromium half-sandwiches of the type CpCrX2D (D = donor) were synthesized by starting from [CpCrX2]2, Cp2Cr, CpCrCl2(THF), and Cp*Cr(CH3)2[P(CH3)3]. Besides the parent cyclopentadienyl (Cp) the alkylated derivatives CH3C5H4, (CH3)5C5 (Cp*), and C2H5(CH3)4C5 were bound to chromium. The electronegative substituent was X = F, Cl, Br, I, and triflate, while the donors were three ethers, four ketones, dimethylsulfoxide, acetonitrile, methylisocyanide, pyridine, and seven molecules ER3 where E = N, P, As, Sb. The half-sandwiches were partly isolated and partly established in solution. The 13C and 1H NMR spectra showed strongly shifted signals which allowed to quantitatively investigate the equilibrium between CpCrX2D and the anti ferromagnetic species [CpCrX2]2. The NMR signals of CpCrX2D and its substituted derivatives appeared in characteristic ranges thus providing a means of rapid identification. Considerable spin density was found to be induced on the ligands; it is negative in the Cp π system. As for the donors, inter- and intramolecular dynamic behavior as well as selective spin transfer to the γ protons of acetonitrile, methylisocyanide, and ketones was detected.

CNDO/2 (complete neglect of differential overlap)-method for third-row molecules

1973 ◽  
Vol 31 (3) ◽  
pp. 215-220 ◽  
Author(s):  
H. L. Hase ◽  
A. Schweig
Keyword(s):  
Complete Neglect ◽  
Overlap Method ◽  
Neglect Of Differential Overlap

Use of the CNDO [couple neglect of differential overlap] method in spectroscopy. XI. Photoelectron spectra

1974 ◽  
Vol 96 (8) ◽  
pp. 2623-2625 ◽  
Author(s):  
R. L. Ellis ◽  
H. H. Jaffe ◽  
C. A. Masmanidis
Keyword(s):  
Photoelectron Spectra ◽  
Overlap Method ◽  
Neglect Of Differential Overlap

MO Calculations of Some Thymine Radicals at the INDO Level

1976 ◽  
Vol 31 (7-8) ◽  
pp. 371-376 ◽  
Author(s):  
E Westhof ◽  
M Van Rooten
Keyword(s):  
Double Bond ◽  
Spin Density ◽  
Hydrogen Abstraction ◽  
Mo Calculations ◽  
Methyl Group ◽  
Hydrogen Addition ◽  
Indo Calculations

Abstract The results of MO INDO calculations of some thymine radicals are presented. These include as well as the hydrogen addition radicals the hydroxyl addition radicals to C5 and to C6 of the C5=C6 double bond of the thymine molecule. The radicals resulting from hydrogen abstraction from the methyl group and from the nitrogen N1 are also studied. Except for radicals where the main spin density is localized on nitrogen atoms, the agreement between experimental and theoretical couplings is satisfactory.

INDO calculations of spin densities. II. Further calculations on nickel(II) complexes and on a variety of acetylacetone complexes

1971 ◽  
Vol 24 (1) ◽  
pp. 31 ◽  
Author(s):  
MJ Scarlett ◽  
AT Casey ◽  
RA Craig
Keyword(s):  
Spin Density ◽  
Aliphatic Amines ◽  
Indo Method ◽  
Aromatic Nitriles ◽  
Indo Calculations ◽  
Spin Densities

Calculations of spin density on the ligand have been made by the INDO method on nickel(II) complexes of quinoline N-oxides, water, ammonia, aliphatic amines, aromatic nitriles, and isonitriles as well as on the acetylacetonates of a variety of metals. Three cases are distinguished: (1) the ligand could be considered purely as a cation or anion; (2) the ligand could be considered as a hybrid of cation and anion; (3) neither of these approaches is satisfactory, indicating that neglect of metal orbitals causes serious errors.

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