Quantum-chemical interpretation of the mass spectra of pyrrole, furan, and thiophene

Journal Article · Sun Nov 01 04:00:00 UTC 1987 · Chem. Heterocycl. Compd. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00476377· OSTI ID:6937919

Vysotskii, Yu B; Zemskii, B P; Zemskaya, E A; Klyuev, N A

A simple quantum-chemical interpretation of the mass-spectrometric fragmentation of organic molecules in which the probability of the cleavage of the bonds under the influence of electron impact is related to their self-consistent ..pi..-electron orders and the possible rearrangement processes are described on the basis of the long-range bond orders is proposed. This approach was tested in the case of pyrrole, furan, and thiopene.

• Research Organization: Institute of Physical Organic Chemistry and Coal Chemistry, Donetsk (USSR)
• OSTI ID: 6937919
• Journal Information: Chem. Heterocycl. Compd. (Engl. Transl.); (United States), Journal Name: Chem. Heterocycl. Compd. (Engl. Transl.); (United States) Vol. 23:5; ISSN CHCCA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
640304 -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
AZOLES
CHARGE DISTRIBUTION
CHARGED PARTICLES
CHEMICAL BONDS
CHEMICAL REACTIONS
COLLISIONS
DISSOCIATION
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ELECTRONIC STRUCTURE
FURANS
HARTREE-FOCK METHOD
HETEROCYCLIC COMPOUNDS
IONIZATION
IONS
ISOMERIZATION
MASS SPECTRA
MATHEMATICAL MODELS
MECHANICS
MOLECULAR IONS
MOLECULE COLLISIONS
MOLECULES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
POLYATOMIC MOLECULES
PYRROLES
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SPECTRA
THIOPHENE