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An ab initio study of the conformational change around the 6-s-bond in a retinal analogue

✍ Scribed by Raymond A. Poirier; Arpita Yadav

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
279 KB
Volume
156
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio Hartree-Fock SCF calculations have been performed to study the ring conformation in retinal. The potential energy surface for rotation around the 6-s-bond is studied in an analogue for retinal (P-ionylidene ring with an ethylenic branch). The results indicate two stable skewed s-cis conformations: one at 58.5" above the plane and the other at 65.0" below the plane. The planar s-trans conformation is predicted to be a transition state for the isolated chmmophore. The barrier for interconversion from one skewed r-cis to the other is calculated to be 18.9 kJ mol-' if the transition state corresponds to planar s-cis and 2 1.7 kJ mol-' if the transition state corresponds to the planar s-trans conformation.

πŸ“œ SIMILAR VOLUMES

Ab initio conformational study of the P6
Ab initio conformational study of the P6 potential surface: Evidence for a low-lying one-electron-bonded isomer
✍ Philippe C. Hiberty; FranΓ§ois Volatron πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 419 KB

## Abstract The low‐lying isomers of the P~6~ species are investigated at various levels of calculations, ranging from MP2/6‐31G(d) to CCSD(T) in triple‐zeta basis set involving polarization functions up to f. In addition to the five possible normal‐valent isomers, which obey the octet rules, sever