Career opportunities within science and technology are seeing unprecedented growth across the world, and those who study chemistry or another natural science at university now have increasingly better career prospects. , HPLC of Formula: https://www.ambeed.com/products/100-49-2.html, 100-49-2, Name is Cyclohexanemethanol, molecular formula is C7H14O, belongs to naphthyridine compound. In a document, author is Chi Shao-ming, introduce the new discover.
The molecular geometries of four 2,4-dimethyl-7-amino-1,8-naphthyridine derivatives were optimized with B3LYP/6-31G(d) method. The energies of their frontier molecular orbitals and the molecular structures were investigated theoretically. The theoretical electronic spectra were calculated with TD-DFT in gas phase, PCM-TD-B3LYP/6-31+G(d) and semiempirical ZINDO in CH2Cl2 Solution. The influences of solvent model and calculation methods on the electronic absorption spectra were also probed. The calculated results show that delocalized pi bonds exist in the four 1 8-naphthyridine derivatives, and their energy gaps (Delta E) between HOMO and LUMO are relatively small. The variation in their Delta E values gives a consistent trend with that of their electronic absorption with lambda(max). Theoretical spectra achieved prove that their absorptions are red-shifted when the delocalization of pi electrons is enhanced or the capability to donate electron by a substituted group is increased. The maximum absorption peaks of the four derivatives originate from pi(HOMO)->pi* (LUMO) transition. The spectra calculated at the PCM-B3LYP/6-31+G(d) level have little difference from experimental results: the differences in wavelength are 2. 6, 10. 3, 5. 3 and 6. 9 nm, whereas those in energies are 0. 03, 0. 09, 0. 04 and 0. 08 eV, respectively. The obtained results suggest that electronic spectra calculated by TD-DFT on the bases of geometries optimized with B3LYP/6-31(d) are in agreement with experimental ones, and can account for the different spectroscopic properties of the four 1, 8-naphthyridine derivatives.
These may comprise an expansion of the substrate scope from aromatic and heteroaromatic compounds to other hydrocarbons. If you like, you can also browse other articles about this kind. Thanks for taking the time to read the blog about 100-49-2, HPLC of Formula: https://www.ambeed.com/products/100-49-2.html.
Reference:
1,8-Naphthyridine – Wikipedia,
,1,8-Naphthyridine | C8H6N2 – PubChem