DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide

Adiabatic and vertical ionization potentials （IPs） mad valence electron affmities （EAs） of alaninamide in gas phase have been detennined using density functional theory （BLYP, B3LYP, B3P86） methods with 6-311＋＋G（d, p） basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311＋＋G（d, p） level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311＋＋（d, p） basis set, respectively.

Analysis of Potential Energy Surface for Butanone Isomerization

The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.

Theoretical Analysis on Magnetic Properties of Conjugated Organic Molecules Containing Borepin

Theoretical study about the magnetic properties of conjugated organic molecules containing borepin with π current density was carried out. 1-（2,4,6-Trimethylphenyl）borepin moiety is the center and other different groups are situated on the both fl sides, which are named molecules 1--12 as theoretical model in order to establish the rela- tionship between aromaticity and geometry variation of borepin. The optimized molecular structures of molecules 1--12 are almost keeping planar and the C2--C3 bond length of borepin turns longer from molecule 1 to molecule 12 Different borepin-annulated ring could change the conjugated effect of π-electron between borepin and these bore- pin-annulated rings. Moreover, the molecule presents antiaromaticity, in other words, the molecule became unstable when the C2--C3 bond length of borepin extended more than ca. O. 1417 nm. But the fl position fragment and substi- tuent groups of borepin are not affected in this case, they are still steady. However, the central borepin ring current is counteracted by symmetrical overlap of it with affiliated borepin-annulated ring current. Hence, the central borepin ring breaking would be liable to occur. These molecules have higher vertical ionization potentials（VIPs） and lower vertical electron affinities（VEAs）, which suggests that these molecules could easily exist in anionic form.