Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs

Journal of Physical Chemistry A

Volumn 114, Issue 2, 2010, Pages 1044-1051

  Contreras, Rubén H ^a,b   Gotelli, Gustavo ^a   Ducati, Lucas C ^c   Barbosa, Thais M ^c   Tormena, Cláudio F ^c  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b Facultad de Ciencias Naturales e Instituto M Lillo   (Argentina)

^c UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

FERMI CONTACT; FERMI CONTACT TERM; FERMI HOLES; LONE PAIR; NATURAL BOND ORBITAL; NEW APPROACHES; NMR SPECTROSCOPY; SPACE TRANSMISSION; SPATIAL DESCRIPTIONS; SPIN-SPIN COUPLING CONSTANTS;

CHEMICAL BONDS; MOLECULAR MODELING; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPIN DYNAMICS;

FERMIONS;

ORGANOPHOSPHORUS COMPOUND; PHOSPHORUS; PHOSPHORUS DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHYSICAL CHEMISTRY; QUANTUM THEORY;

ALGORITHMS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOPHOSPHORUS COMPOUNDS; PHOSPHORUS; PHOSPHORUS COMPOUNDS; PHYSICOCHEMICAL PHENOMENA; QUANTUM THEORY;

EID: 75249105295     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp908970f     Document Type: Article

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