## Abstract VE‐PPP, CNDO/2, and CNDO/s‐CI methods have been used to investigate the electronic spectrum and structure of benzaldehyde. Electronic charge distributions and bond orders in the ground and lowest excited singlet π\* ← π and π\* ← __n__ states of the molecule have been studied. The molec
On some properties of the lowest nπ* and ππ* triplet states of benzaldehyde
✍ Scribed by C. Mijoule; P. Yvan
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 391 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Scmi-cmpnlck~l calculations dre rcportcd for the lowest nn* and BIT* clcctromc triplet statcs of berwaldchydc.
IIqulhbrmm gcomctrws, spin drpole-dlpolc and spin-orbIt contributions to the 2I.S paramcterr; ns well .IS oscillator strcngthP 1) + SO arc presented and discussed for both states.
📜 SIMILAR VOLUMES
With the aid of the crystullographic data, obtained anew, the Zeeman splitting pattern observed with the longest wavelength singlet-to-triplet absorp!ion of the acetophenone single crystal has been analyzed. The optically active spin state is T,,, which is mixed by spin-orbit interaction with u,rr\*
The n, pi\* and T, T;\* triplet state energies ofp-chlorobcnzaldehyde and p-methosybenzaldehyde were determined in sever4 hosts with the aid of phosphorescence and phosphorescence excitation spectra. A linear reIationship espetted from the theory considering spin-orbit interaction between the closel