Synthesis, characterization and structural aspects of new haptens for PAHs

Li, Yi; Yang, Mingming; Liu, Yuanyuan; Wei, Rongqing; Liu, Xiaoning; Fang-shi, LI

doi:10.1016/j.molstruc.2010.12.023

Cited by 8 publications

(5 citation statements)

References 33 publications

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“…LUMO as an electron acceptor represents the ability to obtain an electron, whereas HOMO represents the ability to donate an electron [16] . Energy gap (Eg) between HOMO and LUMO characterizes the molecular chemical stability and it is a critical parameter in determining molecular electrical transport properties because it is a measure of electron conductivity [17] .…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Spectroscopic Characterization, X-Ray Structure, and DFT Calculations of Some New 1,4-Dihydro-2,6-Dimethyl-3,5 -Pyridinedicarboxamides

Liu

Xue-jun

et al. 2014

PLoS ONE

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A series of novel 1,4-dihydro-2,6- dimethyl-3,5-pyridinedicarboxamides were synthesized and characterized by infrared absorption spectrum (IR), proton nuclear magnetic resonance (1H NMR), elemental analysis, ultraviolet spectrum (UV), and fluorescence techniques, together with X-ray single crystal diffraction. The results of density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations provided a reasonable explanation on the molecular structures, the molecular frontier orbital, and the spectra of electronic absorption and emission. The present work will be helpful to systematically understanding of the structures and the optical properties of 1,4-dihydropyridines for studying the structure-activity relationship and to develop new drugs and their analytical methods.

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Section: Resultsmentioning

confidence: 99%

Synthesis, Spectroscopic Characterization, X-Ray Structure, and DFT Calculations of Some New 1,4-Dihydro-2,6-Dimethyl-3,5 -Pyridinedicarboxamides

Liu

Xue-jun

et al. 2014

PLoS ONE

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“…The stability and reactivity of a molecule can be determined by HOMO–LUMO energy gap ( E gap ). Because the kinetic stability, chemical reactivity, chemical hardness–softness, and chemical reactivity changes with change in energy gap, determining the HOMO–LUMO energy gap is a way for qualitative estimation of linear and NLO behavior of a molecule . The global chemical reactivity parameters of molecules have been defined in terms of hardness ( η ), softness ( S ), chemical potential ( μ ), electronegativity ( χ ), and electrophilicity index ( ω ).…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic characterization, and computed optical analysis of green fluorescent cyclohexenone derivatives

Nazar

Badshah

Mahmood

et al. 2015

J. Phys. Org. Chem.

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Cyclohexenone containing chalcones core is one important class of materials, which exhibit high nonlinear optical (NLO) responses and good crystallizability. The present study reports the successful development of six new fluorescent cyclohexenone derivatives (CDs) via conventional Robinson annulation method. The molecular structures of these newly synthesized CDs were confirmed by using various analytical techniques such as 1 H NMR, 13 C NMR, FTIR, EIMS, UV-Vis spectroscopy and single crystal X-ray diffraction. The crystallographic data revealed that the spatial structure of the representative CD (4BE) belongs to monoclinic, P2 1 /c space group. The results from luminescence studies show that the CDs molecules apparently emit intense green light at room temperature in aqueous media. The relative polarity and molecular chemical stability of the CDs molecules were predicted by measuring the molecular electrostatic potential and frontier molecular orbital energy. In addition, the UV-Vis spectra, transition character and electronic structures of these CDs were computed by using quantum chemical methodology. It was interesting to note that the values of computed and experimental electronic transitions (λ max ) were in good agreement and these CDs display high hyperpolarizability (β) values. The present work will be helpful for systematical understanding of the structures and the optical properties of CDs for studying the structure-activity relationship that will suggest their potential application in photonic devices.Yellow solid, Yield 3.5 g (65.0%); m.p.: 126-127°C. 1 H NMR (CDCl 3 , 300 MHz): δ 1.07 (t, J = 7.2 Hz, 3H), 4.08 (q, J = 7.2 Hz, 2H), 3.03 (dd, J 1 = 2.2 Hz, J 2 = 18.0, 1H), 2.71-2.81 (m, 1H), 3.73 (dd J 1 = 2.9 Hz, J 2 = 6.9, 2H), 6.53 (s, 1H), 7.44 (dd J 1 = 2.8 Hz, J 2 = 6.85, 2H), 7.02 (dd J 1 = 2.5 Hz, J 2 = 6.9, 2H), 6.85 (dd J 1 = 2.1 Hz, J 2 = 6.6, 2H), 7.23 (dd J 1 = 3.0 Hz, J 2 = 6.6, 2H), 1.43 (t, J = 7.2 Hz, 3H), 4.09 (q, J = 7.1 Hz, 2H). 13 C NMR (CDCl 3 , 300 MHz): δ 193.6, 169.3, 160.3, Scheme 1. General methodology for the synthesis of cyclohexenone derivatives

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“…The structures in the ground state ( in vacuo ) were optimized by the Gaussian 03 program using the B3LYP (DFT) method with the 6-31G (d) basis set [18,19,20]. The initial configurations for calculation were constructed according to the X-ray data.…”

Section: Methodsmentioning

confidence: 99%

Crystal Structures, Vibrational Spectra, and Fungicidal Activity of 1,5-Diaryl-3-oxypyrazoles

Liu

Xiong

et al. 2014

Molecules

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Abstract:The aryloxypyrazole structure is present in a number of bioactive molecules. Four 1,5-diaryl-3-oxypyrazoles containing benzoyl (I), thiazolidinethione (II and III) or per-O-acetylated glucopyranosyl (IV) moieties were characterized by single-crystal X-ray diffraction. Compounds I and II crystallize in a triclinic P-1 system, whereas III and IV crystallize in an orthorhombic Pbca and a monoclinic P2 1 space groups, respectively. The dihedral angles between the two benzene rings of the pyrazole are 61.33° (I), 62.87° (II), 57.09° (III) and 70.25° (IV). The structures were stabilized by classical intra-(C-H···S for II and III, C-H···O for IV) and intermolecular (C-H···O for I and IV) H-bonds, as well as intermolecular C-H···π stacking interactions. The theoretical FTIR results showed good agreement with the experimental data. Compounds IV, II and III showed moderate fungicidal activity against Sclerotinia sclerotiorum and Gibberella zeae. The structure-activity relationships were discussed.

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Synthesis, characterization and structural aspects of new haptens for PAHs

Cited by 8 publications

References 33 publications

Synthesis, Spectroscopic Characterization, X-Ray Structure, and DFT Calculations of Some New 1,4-Dihydro-2,6-Dimethyl-3,5 -Pyridinedicarboxamides

Synthesis, Spectroscopic Characterization, X-Ray Structure, and DFT Calculations of Some New 1,4-Dihydro-2,6-Dimethyl-3,5 -Pyridinedicarboxamides

Synthesis, spectroscopic characterization, and computed optical analysis of green fluorescent cyclohexenone derivatives

Crystal Structures, Vibrational Spectra, and Fungicidal Activity of 1,5-Diaryl-3-oxypyrazoles

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