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Full-Text Articles in Physical Chemistry
A Bond Length – Bond Valence Relationship For Carbon – Nitrogen Bonds, C. Harris, F. D. Hardcastle
A Bond Length – Bond Valence Relationship For Carbon – Nitrogen Bonds, C. Harris, F. D. Hardcastle
Journal of the Arkansas Academy of Science
In a recent study, Pauling’s relationship between bond length and valence was derived along with a definition for his fitting parameter b that incorporates the orbital exponents for each atom contributing to the bond of interest. The values of b for various bonds, including C-N bonds, were calculated using the orbital exponent data. In this study, Pauling’s correlation between bond length and bond valence, as well as his valence sum rule, were used with the recently-derived definition for b in order to produce a relationship specifically applicable to C-N bonds. The resulting equation was checked against published x-ray diffraction data …
A General Valence-Length Correlation For Determining Bond Orders: Application To Carbon-Carbon And Carbon-Hydrogen Chemical Bonds, F. D. Hardcastle
A General Valence-Length Correlation For Determining Bond Orders: Application To Carbon-Carbon And Carbon-Hydrogen Chemical Bonds, F. D. Hardcastle
Journal of the Arkansas Academy of Science
A quantum-mechanical LCAO approach was used to derive Pauling’s popular empirical bond valencelength relationship s = exp((R₀-R)/b), where s is the bond order or bond valence associated with bond length R, and R₀ and b are fitting parameters. An expression for the b “empirical” fitting parameter is derived in terms of atomic orbital exponents. The b parameters calculated from the atomic orbital exponents are consistent with optimized b parameters. In general, atomic orbital exponents may be used to determine bond valence-length relationships for any chemical bond regardless of valence state, oxidation number, physical or chemical environment. In this study, almost …