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Volumn 41, Issue 5, 2003, Pages 344-358

DFT/FPT studies of the structural dependencies of long-range 1H,1H coupling over four bonds 4J(H,H′) in propanic and allylic systems

(1) Barfield, Michael a

a University of Arizona (United States)

Author keywords

Allylic; Bicycloalkanes; Calculations; Conformational and structural dependences; DFT; Dihedral and internal angles; Fermi contact; FPT; Long range 1H,1H coupling; Propanic

Indexed keywords

DIHEDRAL ANGLE; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; PROPANE; PROPYLENE; STATISTICS;

ALLYLICS; BICYCLOALKANES; CONFORMATIONAL AND STRUCTURAL DEPENDENCE; DENSITY-FUNCTIONAL-THEORY; DIHEDRAL AND INTERNAL ANGLE; FERMI CONTACT; FINITE PERTURBATION THEORY; INTERNAL ANGLES; LONG RANGE 1H,1H COUPLING; PERTURBATION THEORY; PROPANIC; STRUCTURAL DEPENDENCE;

DENSITY FUNCTIONAL THEORY;

ALKANE; ALLYL COMPOUND; BICYCLO COMPOUND; METHYL GROUP; PROPANE;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; DENSITY FUNCTIONAL THEORY; FINITE PERTURBATION THEORY; HYDROGEN BOND; NUCLEAR MAGNETIC RESONANCE; STANDARD; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 0038375095 PISSN: 07491581 EISSN: None Source Type: Journal
DOI: 10.1002/mrc.1188 Document Type: Article

Times cited : (18)

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