Selective Oxidation of Oximes to their Corresponding Carbonyl Compounds by Sym-Collidinium Chlorochromate (S-COCC) as a Efficient and Novel Oxidizing Agent and Theoretical Study of NMR Shielding Tensors and Thermochemical Parameters

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO3)2.2H2O as a novel catalyst and theoretical study of synthesized compounds

“…The correlation value ( R 2 ) for compounds are represented in Table . As can be seen, there is a great agreement between experimental and theoretical results . A small difference between the experimental and calculated vibrational modes was observed.…”

“…Some of the characteristic frequencies are provided in Tables . The harmonic frequencies calculated by B3LYP are usually higher than the corresponding experimental values due to the approximate treatment of the electron correlation, anharmonicity effects and basis set deficiencies …”

“…During the beginning stage, we had an optimized structure (see Figure ). Then, we calculated the 1 H NMR chemical shifts using the G3MP2, LC‐ωPBE, MP2, and B3LYP methods with the 6‐311 + G** basis set for the title compounds ( 5a , 5b , and 5c ) and 13 C NMR . The electronic properties included energy of the highest occupied molecular orbital ( E HOMO ), energy of the lowest unoccupied molecular orbital ( E LUMO ), HOMO‐LUMO energy gap (Δ E ), E LUMO , natural charges, and molecular properties .…”

ENVIRONMENT-FRIENDLY GREEN APPROACHES FOR AN EFFICIENT SYNTHESIS OF 2H-INDAZOLO [2,1-b] PHTHALAZINE-1,6,11 (13H)-TRIONES CATALYZED BY TANNIC ACID

“…In continuation of our research and interest in the development of novel synthetic methodologies and heterocyclic compounds, [19][20][21][22][23][24][25] we would like to report that tannic acid is an efficient, cheap and non-toxic catalyst for the formation of 2H-indazolo [2,1-b] phthalazine-triones at room temperature by one-pot three component reaction of phthalhydrazide, dimedone and aromatic aldehydes under solvent-free conditions (Scheme 1).…”

Molecular Structure, NMR, FMO, MEP and NBO Analysis of ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations

“…The statistical thermochemical analysis of the title compound is carried out considering the molecule to be at room temperature of 25°C and 1 atmospheric pressure [29]. The thermodynamic parameters, such as zero point vibrational energy, rotational constant, heat capacity (C) and the entropy (S) of the title compound by HF and B3LYP methods with 6-311++G** basis set are listed in Table 6.…”