A drastic substituent effect on the emission properties of quinone diimine models and valuable insight into the excited states of emeraldine.
نویسندگان
چکیده
The (α-NR,α'-NR,N,N'-(C6H4C≡CSiMe3)4)[Q] models ([Q] = -N=C6H4=N-) exhibit upper excited state emissions Sn,Tn → S0 (n >1, R = Boc), similar to emeraldine, vs. a fluorescence S1 → S0 (R = H), driven by a large change in dihedral angles made by the NR-C6H4 and [Q] planes and intramolecular H-bonds.
منابع مشابه
Theoretical insight of substituent effect in para substituted Fe(CO)4–pyridine complexes
Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into consideration: NO2, CN, CHO, F, H, CH3, and OH. Additionally, the Fe–N and Fe–C bonds were characterized on the basis of Atoms in Molecules topological analysis of electron density. I...
متن کاملComputational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes
In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...
متن کاملThe Study of Substituent effect on Osmabenzene complexes
The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO<...
متن کاملمقدمهای بر سیستمهای اسپینی کوانتمی
This manuscript is the collection of lectures given in the summer school on strongly correlated electron systems held at Isfahan university of technology, June 2007. A short overview on quantum magnetism and spin systems is presented. The numerical exact diagonalization (Lanczos) alghorithm is explained in a pedagogical ground. This is a method to get some ground state properties on finite clus...
متن کاملA review on toxicological properties of thymoquinone a natural broad spectrum ingredient
Background and objectives: Nigella sativa is a delicate floral vegetable belonging to Ranunculaceae family. Thymoquinone (TQ) is the dominant active component in Nigella sativa seed oil which has a variety of pharmacological properties such as antioxidant, anticancer, anti-inflammatory and analgesic activities. However, TQ is a quinone derivative, which may le...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Chemical communications
دوره 50 76 شماره
صفحات -
تاریخ انتشار 2014