𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative

✍ Scribed by Yoong-Kee Choe; Shigeru Nagase; Kichisuke Nishimoto

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
673 KB
Volume
28
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Time‐dependent density functional theory has been applied to investigate the electronic absorption spectrum of oxidized and reduced lumiflavin and its derivative, 8‐NH~2~‐lumiflavin. The calculations allow the authors to explain the origin of the difference in spectral features between oxidized and reduced states of lumiflavin. For the reduced lumiflavin, a reasonable assignment of the experimental spectrum has been made for the first time. Furthermore, the results obtained reveal that the NH~2~ group plays a critical role in shaping the spectral features of 8‐NH~2~‐lumiflavin, and offer a reasonable explanation for the spectral changes upon substituting the NH~2~ group for the CH~3~ group of lumiflavin. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 727–739, 2007

📜 SIMILAR VOLUMES

Experimental and Theoretical Study of th
Experimental and Theoretical Study of the Electronic States and Spectra of BiNa
✍ K.D. Setzer; C. Uibel; W. Zyrnicki; A.M. Pravilov; E.H. Fink; H.-P. Liebermann; 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 428 KB

Gas-phase emission spectra of the hitherto unknown free radical BiNa have been measured in the NIR range with a Fourier transform spectrometer. The emissions were observed from a fast-flow system in which bismuth vapor in argon carrier gas was passed through a microwave discharge and mixed with sodi

Experimental and Theoretical Study of th
Experimental and Theoretical Study of the Electronic States and Spectra of TeH and TeLi
✍ K.D. Setzer; E.H. Fink; A.B. Alekseyev; H.-P. Liebermann; R.J. Buenker 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 602 KB

Gas-phase emission spectra of the hitherto unknown free radical TeLi have been measured in the NIR range with a Fourier-transform spectrometer. The emissions were observed from a fast flow system in which tellurium vapor in argon carrier gas was passed through a microwave discharge and mixed with li

A theoretical study of the geometry and
A theoretical study of the geometry and electronic spectra of dioxirane, dioxymethane and its anion
✍ Manuel Cantos; Manuela Merchán; Francisco Tomás-Vert; Björn O. Roos 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 995 KB

Dioxirane, dioxymethane, and the dioxymethane anion have been studied using multiconfigurational SCF and second-order perturbation theory (CASSCF/CASPTZ). The equilibrium geometries of the three systems have been determined for the lowest electronic states. The lowest excited state in dioxirane was