Accession Number:

ADA210628

Title:

An Ab Initio Study of Methano and Ethano Bridged Derivatives of Oxyallyl

Descriptive Note:

Technical rept. no. 9, 30 Sep 1988-30 May 1989

Corporate Author:

MASSACHUSETTS UNIV AMHERST DEPT OF CHEMISTRY

Personal Author(s):

• Ichimura, Andrew S.
• Lahti, Paul M.
• Matlin, Albert R.

Report Date:

1989-05-30

Pagination or Media Count:

38.0

Abstract:

Ab initio SCF-CI computations on methano and ethano bridged oxyallyl CH2-CO-CH2 diradical shows that these species are ground state singlet diradicaloids, despite the possibility of being drawn as diradicals with a possible triplet ground spin state. The gap between the excited state triplet and the ground state singlet is 4-7 kcalmol, depending on the system and on the level of theory used. This study shows that computational theory is of great value in checking the qualitative predictions of diradical ground state spin multiplicity as expressed in a variety of back of the envelope parity-based models. Oxyallyl diradical substitution Substitution effects Diradical ground state spin multiplicity Ab initio molecular orbital Configuration interaction theory.

Descriptors:

• *GROUND STATE
• *CONFIGURATIONS
• *MOLECULAR SPECTROSCOPY
• THEORY
• SUBSTITUTES
• PREDICTIONS
• COMPUTATIONS
• INTERACTIONS

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE