## Abstract __Ab initio__ calculations with full geometry optimization have been carried out on the planar __cCc__, __cTc__, __tTc__, __tCt__, __tTt__, and __cCt__ conformers of Ξ²βhydroxyacrolein using the 4β21G basis set, and on the __cCc__ and __cCt__ conformers using the 4β31G basis set. The hyd
Ab Initio Study of the Lowest Energy Conformers and IR Spectra of Poly(amidoamine)-G0 Dendrimers
β Scribed by Tarazona-Vasquez, Francisco; Balbuena, Perla B.
- Book ID
- 120823843
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 146 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
Ab initio calculations have been carried out, indicating the ground state of CT is cyclic ( z 0.9 eV more stable than linear C$ ) but C, and CT have linear ground states. Calculations also indicate that the ring opening transition state in CT lies x2.3 eV above the ground state and is of near Csv sy
The C 2 conformation 3 was established to be the preferred conformation of the isopropyl cation. The calculated 13 C NMR chemical shifts of C 2 conformation 3 also agree very well with the experimental data. However, this is, in contrast with the recent claims by Fa Λrcas Γiu and coworkers, who foun
Multi-reference configuration interaction calculations are carried out for the three lowest states, X \*Z+, A \*IT and B ?Z+, of the HeAr+ ion. The spin-orbit interaction between the Born-Oppenheimer states X ?Z+ and A 21T is calculated up to second order by employing the Breit-Pauli Hamiltonian. Th