Health & Environmental Research Online (HERO)


Print Feedback Export to File
7945415 
Journal Article 
Computation of the conventional strain energy in oxaziridine 
Lewis, LL; Turner, LL; Salter, EA; Magers, DH 
2002 
1 
Journal of Molecular Structure: Theochem
ISSN: 0166-1280
EISSN: 1872-7999 
592 
1-3 
161-171 
English 
WOS:000178066900019 
The conventional strain energy for oxaziridine is determined within the isodesmic, homodesmotic, and hyperhomodesmotic models. Using these models, the conventional strain energy for cyclopropane, cyclobutane, cyclopentane, and cyclohexane are also computed for comparison purposes. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies are computed for all pertinent molecular systems using SCF theory, second-order perturbation theory, and density functional theory and employing two basis sets of triple-zeta valence quality: 6-311G(d, p) and 6-311 + G(2df,2pd). Single-point fourth-order perturbation theory and CCSD(T) calculations employing the larger basis set are also computed at the MP2/6-311 + G(2df,2pd) optimized geometries to determine the effect of higher-order correlation effects on ring strain computation. Finally, the ring strain of oxaziridine is compared to other small ring systems. 2002 Elsevier Science B.V. All rights reserved. 
oxaziridine; strain energy; conventional strain energy; computation; homodesmotic models