A Semiempirical Unrestricted SCF Calculation of thetrans-Stilbene Anion Radical
نویسندگان
چکیده
منابع مشابه
Direct observation of the primary bond-twisting dynamics of stilbene anion radical.
The anion radicals of stilbenes in the collisionless isolated phase were synthesized by electron attachment, and their dynamics were observed in real time on the femtosecond time scale. The observed coherent vibrational motion (approximately 42 cm(-1)) and the primary bond-twisting dynamics (approximately 650 fs) for the D2 state are on a vastly different time scale from that reported (approxim...
متن کاملSemiempirische SCF-Rechnungen zur Hydroxypyridin-Pyridon-Tautomerie Semiempirical SCF-Calculations on the Hydroxypyridine-Pyridone-Tautomerism
T h e e l e c t r o n i c s p e c t r a o f a s e r i e s o f s u b s t i t u t e d 4 h y d r o x y p y r i d o n e s a r e c a l c u l a t e d b y t h e C N D O / C I m e t h o d . B e s t a g r e e m e n t b e t w e e n o b s e r v e d a n d c a l c u l a t e d t r a n s i t i o n e n e r g i e s i s o b t a i n e d w h e n t h e g e o m e t r y o f t h e p y r i d o n e f o r m i s a s s u m...
متن کاملSemiempirical Calculation of Conformational Structure of 2,4-Disubstituted Pentanes
The conformational structure of a series of 2,4-disubstituted pentanes (substituents F, Cl, Br, I, CN, CH3, H) has been calculated, taking account of three types of interactions: dispersion interactions, dipole-dipole interactions, and the three-fold barrier of the C-C bond. Dihedral angles have been adjusted so as to attain the local potential energy minimum for each conformer. The results of ...
متن کاملStabilization of Lactate Oxidase Flavin Anion Radical
The red-colored flavin anion radical of lactate oxidase was formed by photochemical reduction. The radical was found to be reoxidized readily by molecular oxygen, with a rate constant of 4 X lo5 M "I min" at pH 7.0, 25°C. On mixing the radical under anaerobic conditions with pyruvate, a change in spectrum typical of charge transfer interaction was found. The complex was composed of 1 eq of pyru...
متن کاملPhotocontrol of Anion Binding Affinity to a Bis-urea Receptor Derived from Stiff-Stilbene
Toward the development of photoresponsive anion receptors, a stiff-stilbene photoswitch has been equipped with two urea anion-binding motifs. Photoinduced E/Z isomerization has been studied in detail by UV-vis and NMR spectroscopy. Titration experiments (1H NMR) reveal strong binding of acetate and phosphate to the (Z)-isomer, in which the urea groups are closely together. Isomerization to the ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1966
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.39.1082