The effect of lone pairs and electronegativity on the indirect nuclear spin-spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets

Journal of Chemical Physics

Volumn 115, Issue 3, 2001, Pages 1324-1334

  Provasi, Patricio F ^a   Aucar, Gustavo A ^a   Sauer, Stephan P A ^b  

^a UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CORRELATION METHODS; ELECTRONS; FERMI LEVEL; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; PARAMAGNETISM; SET THEORY;

COUPLING CONSTANTS; ELECTRONEGATIVITY; MOLECULAR ORBITAL COEFFICIENTS;

MAGNETIC COUPLINGS;

EID: 0035878896     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1379331     Document Type: Article

References (65)