＜正＞Green mould,caused by Penicillium digitatum,is the most essential post-harvest disease of citrus fruits.Ste...
Qing Y.Zhang~+ Li Zhao~q De l.Liu(?) Jian Wan~(*,+) ~+Key Laboratory of Pesticide and Chemical Biology(CCNU),Ministry of Education,College of Chemistry,Central ~qChina Normal University,Wuhan 430079,People''s Republic of China ~qCollege of Life Sciences,Central China Normal University,Wuhan 430071,China
In this paper,we report the results of a HF/6-31G** and B3LYP/6-31+G** computational investigation of the title reaction for the peptide bond synthesis catalyzed by a single adenine,guanine or uracil.Thus,the analysis of the geometry and energetics of the critical structures involved in this title reaction yields insight into the catalytic mode of action of RNA molecules.The imino form of adenine should not be considered as a prerequisite for A2451 to have function as a general acid-base catalyst.The other nucletides of RNA,guanine,cytosine,and uracil,have the similar general acid-base catalytic function and mechanism with those of adenine.
The electronic absorption spectroscopy of the model complexes[RuCl（CO）（PH3）3]2（μ-CH=CH-CH=CH）-（CH=CH）n（n=2,3） have been investigated by using time-dependent density functional theory（TDDFT）.The solvent effects of CH2Cl2 were taken into account by using the conductor-like solvent model（COSMO（CPCM））.When the hybrid basis sets method（Lanl2DZ（f） basis sets for Ru,and 6-31G（d） basis sets for other atoms） were adopted,a satisfactory assignment of the experimental absorption spectra have been achieved.The present calculation results show that the three main experimental absorption peaks are characterized as the charge transfer from metal to ligands（MLCT）,which well agree with the experimental founding by Gladysz and Bruce.
