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Relationship between /sup 15/N/sup 13/C coupling constants and hybridization

Journal Article · · J. Am. Chem. Soc.; (United States)
DOI:https://doi.org/10.1021/ja00437a073· OSTI ID:7142517
;

The relationship for carbon-nitrogen coupling, parallel /sup 1/J/sub 13C 15N parallel = (80)/sup -1/ (percent S/sub C/) (percent S/sub N/), was explored to determine why the relationship holds for some CN constants while failing badly for others. To analyze the problem (percent S/sub C/)(percent S/sub N/) was computed from INDO localized orbitals, using the formula (percent S/sub C/)(percent S/sub N/) approximately (100 P/sub S/sub C/sub S/sub N/)/sup 2/; where the P/sub S//sub C/sub S//sub N/ is defined as 2 ..sigma../sub j/ C/sub jS/sub C/ C/sub jS/sub N//, the sum running over products of 2S coefficients in the localized orbital(s) of the CN bond(s). Two simple rules were formulated for the validity of the relationship: the CN bond cannot be a nitrile, isocyanide, nitrile oxide or isocyanate; and the single or double CN bond must have no s-containing lone pairs on C or N; pure p lone pairs are permitted. (DDA)

Research Organization:
Queens Coll., Flushing, NY
OSTI ID:
7142517
Journal Information:
J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 98:21; ISSN JACSA
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
AMINES
ANILINE
AROMATICS
ATOMIC MODELS
AZINES
AZOLES
CARBON 13
CARBON ISOTOPES
COUPLING
COUPLING CONSTANTS
ELECTRONIC STRUCTURE
EVEN-ODD NUCLEI
HETEROCYCLIC COMPOUNDS
HYBRIDIZATION
INTERMEDIATE COUPLING
ISOTOPES
J-J COUPLING
LIGHT NUCLEI
MATHEMATICAL MODELS
NITRILES
NITROGEN 15
NITROGEN ISOTOPES
NUCLEI
ODD-EVEN NUCLEI
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PYRIDINES
PYRROLES
STABLE ISOTOPES