Applications of the equivalent cores approximation. The determination of proton affinities and isocyanide-to-nitrile isomerization energies from core binding energies
Journal Article
·
· J. Am. Chem. Soc.; (United States)
Core binding energies were determined for the following gas-phase molecules: CH/sub 2/CCH/sub 2/, CH/sub 2/CO, BH/sub 3/CO, HNCO, CH/sub 3/CN, CH/sub 3/NC, NH/sub 2/CN, t-BuNC, and C/sub 6/H/sub 5/NC. By use of the equivalent cores approximation, these data and data from the literature were used to calculate the proton affinities of N/sub 2/O, CO/sub 2/, HCCF, NCF, NH/sub 2/CN, CH/sub 2/N/sub 2/, HNCO, CH/sub 2/CO, HN/sub 3/, CH/sub 3/NC, and CH/sub 3/CN with an estimated accuracy of +/-7 kcal mol/sup -1/. By a similar method, the isocyanide-to-nitrile isomerization energies for CH/sub 3/NC, t-BuNC, and C/sub 6/H/sub 5/NC were calculated to be -30, -27 and -28 kcal mol/sup -1/, respectively.
- Research Organization:
- Univ. of California, Berkeley
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5075864
- Journal Information:
- J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 106:3; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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Patent
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Tue May 13 00:00:00 EDT 1980
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OSTI ID:5723339
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·
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ACETYLENE
AFFINITY
ALKENES
ALKYNES
BARYONS
BINDING ENERGY
BORON COMPOUNDS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CARBONIC ACID DERIVATIVES
CHALCOGENIDES
CHEMICAL REACTIONS
CYANIDES
DATA
ELEMENTARY PARTICLES
ENERGY
ESTERS
EXPERIMENTAL DATA
FERMIONS
HADRONS
HYDROCARBONS
INFORMATION
ISOCYANIC ACID
ISOCYANIC ACID ESTERS
ISOMERIZATION
KETONES
NITRIDES
NITROGEN COMPOUNDS
NITROGEN OXIDES
NITROUS OXIDE
NUCLEONS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
PNICTIDES
PROPYLENE
PROTONS
THERMODYNAMIC PROPERTIES
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ACETYLENE
AFFINITY
ALKENES
ALKYNES
BARYONS
BINDING ENERGY
BORON COMPOUNDS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CARBONIC ACID DERIVATIVES
CHALCOGENIDES
CHEMICAL REACTIONS
CYANIDES
DATA
ELEMENTARY PARTICLES
ENERGY
ESTERS
EXPERIMENTAL DATA
FERMIONS
HADRONS
HYDROCARBONS
INFORMATION
ISOCYANIC ACID
ISOCYANIC ACID ESTERS
ISOMERIZATION
KETONES
NITRIDES
NITROGEN COMPOUNDS
NITROGEN OXIDES
NITROUS OXIDE
NUCLEONS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
PNICTIDES
PROPYLENE
PROTONS
THERMODYNAMIC PROPERTIES