We analysed the photooxidation reaction in the electro-(1O2) and nucleophilic (O2•−) reaction of 2-pyridone azo derivatives. First, we calculated the energy (enthalpies) of tautomers formation, which is a measure of d...We analysed the photooxidation reaction in the electro-(1O2) and nucleophilic (O2•−) reaction of 2-pyridone azo derivatives. First, we calculated the energy (enthalpies) of tautomers formation, which is a measure of durability and the probability of their formation. We performed the light fastness calculations of the monoazopyridone dyes. Using the semi-empirical methods of quantum chemistry AM1 and PM3, the reactivity indicators of superdelocalisability (SrE(N)) and the electron density distribution in ground state on the highest occupied HOMO orbital and the lowest unoccupied excited state LUMO in 2-pyridone phenylazo derivatives were calculated. Superdelocalisability coefficients enable the stability to oxidising agents of various chemical molecules depending on the tautomeric forms in which they may occur. The results of the electron density calculations at the HOMO and LUMO boundary orbitals allow to determine the tendency to electrophilic attack with singlet oxygen 1O2 or nucleophilic attack of the superoxide anion O2•−on a specific atom in the molecule. The structure of the dyes was optimised with MM+, MD and AM1 or PM3 until a constant energy value was achieved with a convergence criterion of 0.01 kcal/mol.展开更多
{法国}法国Papeco纸厂更换扬克缸和蒸汽系统来提高产能法国Papeteries du Cotentin(PAPECO)公司已经为其位于诺曼底的Orval sur Sienne纸厂购买了拓斯克供货的TT SYD钢制扬克缸,以及一套完整的高性能蒸汽和冷凝水系统。该项目将替换纸...{法国}法国Papeco纸厂更换扬克缸和蒸汽系统来提高产能法国Papeteries du Cotentin(PAPECO)公司已经为其位于诺曼底的Orval sur Sienne纸厂购买了拓斯克供货的TT SYD钢制扬克缸,以及一套完整的高性能蒸汽和冷凝水系统。该项目将替换纸厂现有PM3卫生纸机上的铸铁烘缸和蒸汽系统,包括纸机改造以适应新的蒸汽系统,并于2024年第三季度启动。展开更多
文摘We analysed the photooxidation reaction in the electro-(1O2) and nucleophilic (O2•−) reaction of 2-pyridone azo derivatives. First, we calculated the energy (enthalpies) of tautomers formation, which is a measure of durability and the probability of their formation. We performed the light fastness calculations of the monoazopyridone dyes. Using the semi-empirical methods of quantum chemistry AM1 and PM3, the reactivity indicators of superdelocalisability (SrE(N)) and the electron density distribution in ground state on the highest occupied HOMO orbital and the lowest unoccupied excited state LUMO in 2-pyridone phenylazo derivatives were calculated. Superdelocalisability coefficients enable the stability to oxidising agents of various chemical molecules depending on the tautomeric forms in which they may occur. The results of the electron density calculations at the HOMO and LUMO boundary orbitals allow to determine the tendency to electrophilic attack with singlet oxygen 1O2 or nucleophilic attack of the superoxide anion O2•−on a specific atom in the molecule. The structure of the dyes was optimised with MM+, MD and AM1 or PM3 until a constant energy value was achieved with a convergence criterion of 0.01 kcal/mol.
文摘{法国}法国Papeco纸厂更换扬克缸和蒸汽系统来提高产能法国Papeteries du Cotentin(PAPECO)公司已经为其位于诺曼底的Orval sur Sienne纸厂购买了拓斯克供货的TT SYD钢制扬克缸,以及一套完整的高性能蒸汽和冷凝水系统。该项目将替换纸厂现有PM3卫生纸机上的铸铁烘缸和蒸汽系统,包括纸机改造以适应新的蒸汽系统,并于2024年第三季度启动。
