A step beyond the Feltham-Enemark notation: Spectroscopic and correlated ab initio computational support for an antiferromagnetically coupled M(II)-(NO)- description of Tp*M(NO) (M = Co, Ni)

Journal of the American Chemical Society

Volumn 133, Issue 46, 2011, Pages 18785-18801

  Tomson, Neil C ^a   Crimmin, Mark R ^b   Petrenko, Taras ^a   Rosebrugh, Lauren E ^b   Sproules, Stephen ^a   Christopher Boyd, W ^b   Bergman, Robert G ^b   Debeer, Serena ^c   Dean Toste, F ^b   Wieghardt, Karl ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c Department of Obstetrics Gynecology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACCURATE MODELING; ANTIFERRO-MAGNETICALLY COUPLED; BONDING INTERACTIONS; CAS-SCF; CO COMPLEXES; COMPUTATIONAL STUDIES; DFT AND AB INITIO; ELECTRON PARAMAGNETIC RESONANCE SPECTROSCOPY; G-VALUES; LINEAR RESPONSE; METAL CENTERS; METRIC PARAMETER; MOLECULAR FEATURE; MULTIREFERENCE METHODS; NI COMPLEXES; PERTURBATION THEORY; PYRAZOLYL; SPIN-ORBIT COUPLINGS; X-RAY ABSORPTION SPECTRUM;

COBALT COMPOUNDS; COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC WAVE ABSORPTION; ELECTRONIC STRUCTURE; GROUND STATE; PARAMAGNETIC RESONANCE; PARAMAGNETISM; PERTURBATION TECHNIQUES;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

COBALT COMPLEX; LIGAND; METAL COMPLEX; NICKEL COMPLEX; NITRIC OXIDE;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CIRCULAR DICHROISM; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; ELECTROSPRAY MASS SPECTROMETRY; FAST ATOM BOMBARDMENT MASS SPECTROMETRY; MOLECULAR INTERACTION; MOSSBAUER SPECTROSCOPY; MULTIREFERENCE CONFIGURATION INTERACTION; PROTON NUCLEAR MAGNETIC RESONANCE; RAMAN SPECTROMETRY; SPECTROSCOPY; SYNTHESIS; ULTRAVIOLET SPECTROSCOPY; X RAY ABSORPTION SPECTROSCOPY; X RAY DIFFRACTION;

COBALT; IRON; MAGNETICS; MOLECULAR STRUCTURE; NICKEL; NITRIC OXIDE; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY;

EID: 83055161620     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja206042k     Document Type: Article

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