1592-43-4Relevant articles and documents
Molecular structure, spectroscopic and quantum chemical studies of 1′,3′,3′-trimethylspiro[benzo[f]chromene-3,2′-indoline
Asiri, Abdullah M.,Ersanli, Cem Cüneyt,?ahin, Onur,Arshad, Muhammad Nadeem,Hameed, Salem A.
, p. 108 - 117 (2016)
In this work, synthesis, X-ray single crystal determination, nuclear magnetic resonance (1H NMR and 13C NMR), Ultraviolet-Visible (UV-vis), Fourier transform infrared spectroscopy (FT-IR) and quantum mechanical studies of the 1′,3′,3′-trimethylspiro[benzo[f]chromene-3,2′-indoline [(C23H21NO), TMSBCI] have been both experimentally and theoretically reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFT) with the functional B3LYP using the 6-31G(d,p) as basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP) and natural bond orbital (NBO) have been investigated by using B3LYP/6-31G(d,p) level of the theoretical approximation for the title compound. The energetic behavior of TMSBCI has been examined in solvent media using polarizable continuum model (PCM). The total dipole moment (μ), the average linear polarizability (α), and the first-order hyperpolarisability (β) values of the investigated molecule have been computed using the same method. The experimental measurements (1H NMR, 13C NMR and UV-vis) have been compared with its corresponding the calculated values (using DFT). Besides, frontier molecular orbitals (FMOs) and thermodynamic properties have also been studied.
Greener route for the synthesis of photo- and thermochromic spiropyrans using a highly efficient, reusable, and biocompatible choline hydroxide in an aqueous medium
Pargaonkar, Jyotsna G.,Patil, Sanjay K.,Vajekar, Shailesh N.
supporting information, p. 208 - 215 (2017/12/26)
Here, we report the synthesis of photo- and thermochromic spiropyrans promoted by a highly efficient, biocompatible, and reusable choline hydroxide (ChOH) in greener solvent water. This procedure provides several advantages such as simple workup, mild reaction conditions, short reaction time, and high yields of the products. Furthermore, the ChOH could be reused at least five times without significantly losing its catalytic activity. The structures of the synthesized spiropyran derivatives were confirmed by several characterization methods such as 1H NMR, 13C NMR, and mass spectra.
Spiropyrans and spirooxazines 6. the spectral and kinetic properties of 5-(4,5-diphenyl-1,3-oxazol-2-yl)-substituted spironaphthopyrans: An experimental and theoretical study
Chernyshev,Dorogan,Voloshin,Metelitsa,Minkin
scheme or table, p. 456 - 464 (2011/11/04)
The spectral and kinetic properties of 5-(4,5-diphenyl-1,3-oxazol-2-yl) spiro[indoline-naphthopyran] derivatives were studied by experimental and theoretical methods. The additional long-wavelength maximum in the absorption spectra of compounds studied is due to the introduction of a diphenyloxazole fragment and corresponds to a π-π*electronic transition with a partial charge transfer character. Substituents have little effect on the kinetic parameters of the spironaphthopyrans studied.
