THEORETICAL AND EXPERIMENTAL STUDY ON THE REGIOSELECTIVITY OF ACRYLONITRILE AND METHYLMETHACRYLATE 1,3-DIPOLAR CYCLOADDITION TO SOME NITRILIMINES

2012 ◽  
Vol 11 (01) ◽  
pp. 99-109 ◽  
Author(s):  
F. MOEINPOUR ◽  
M. BAKAVOLI ◽  
A. DAVOODNIA ◽  
A. MORSALI
Keyword(s):  
Activation Energy ◽  
Density Functional Theory ◽  
Experimental Study ◽  
Density Functional ◽  
Chemical Shifts ◽  
Dipolar Cycloaddition ◽  
Functional Theory ◽  
Reactivity Indexes ◽  
C Nmr

1,3-dipolar cycloaddition between acrylonitrile and methylmethacrylate with two N-(4-bromophenyl)-C-(4-substituted) nitrilimines which were generated in situ afforded the new pyrazoles. The regioselectivity and reactivity of these reactions has been investigated on the basis of density functional theory (DFT)-based reactivity indexes and activation energy calculations. The theoretical 13C NMR chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.

In Situ Exsolved Au Nanoparticles from Perovskite Oxide for Efficient Epoxidation of Styrene

2021 ◽  
Author(s):  
Yang Gao ◽  
Xing Chen ◽  
Shuqi Hu ◽  
Shiguo Zhang
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Analysis ◽  
Density Functional ◽  
Au Nanoparticles ◽  
Oxide Catalyst ◽  
Density Functional Theory Calculations ◽  
Average Diameter ◽  
Perovskite Oxide ◽  
Functional Theory

Au-doped SrTiO3 perovskite oxide catalyst (Sr0.995Au0.005TiO3-δ) has been designed and synthesized based on thermodynamic analysis and density functional theory calculations. During reduction, Au nanoparticles with an average diameter of 2...

The 1,3-dipolar cycloaddition of 1H-pyridinium-3-olate and 1-methylpyridinium-3-olate with methyl acrylate: a density functional theory study

Tetrahedron ◽  
2010 ◽  
Vol 66 (47) ◽  
pp. 9187-9193 ◽  
Author(s):  
Lydia Rhyman ◽  
Hassan H. Abdallah ◽  
Sabina Jhaumeer-Laulloo ◽  
Luis R. Domingo ◽  
John A. Joule ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Methyl Acrylate ◽  
Density Functional ◽  
Dipolar Cycloaddition ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Robust and efficient calculation of activation energy by automated path search and density functional theory

2021 ◽  
Vol 5 (3) ◽  
Author(s):  
Koki Ueno ◽  
Kazuhide Ichikawa ◽  
Kosei Sato ◽  
Daisuke Sugita ◽  
Satoshi Yotsuhashi ◽  
...  
Keyword(s):  
Activation Energy ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Efficient Calculation ◽  
Path Search

scholarly journals Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

2019 ◽  
Vol 10 (2) ◽  
pp. 95-101
Author(s):  
Sebile Işık Büyükekşi ◽  
Namık Özdemir ◽  
Abdurrahman Şengül
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
13C Nmr ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Basis Set ◽  
Functional Theory ◽  
1H And 13C Nmr

A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.

Hexaethyl-2,4-dicarba-nido-hexaborane(8), Deprotonation and Complexation Studied by NMR Spectroscopy and Density Functional Theory (DFT) Calculations

2004 ◽  
Vol 59 (6) ◽  
pp. 685-691 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Hans-Jörg Schanz
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Analogous Reaction ◽  
Sandwich Complex ◽  
Dft Methods ◽  
Functional Theory ◽  
Nmr Data

Deprotonation of hexaethyl-2,4-dicarba-nido-borane(8) 2 leads first to the hexaethyl-2,4-dicarbanido- borate(1−) 3, and further deprotonation, using BuLi/KOtBu, gives the hexaethyl-2,4-dicarbanido- hexaborate(2−) 4. The reaction of 3 with FeCl2 affords the commo-ferracarborane [Fe(Et6-2,4- C2B4H)2] 5, and the analogous reaction of 4 leads to the anionic sandwich complex [Fe(Et6-2,4- C2B4)2]2− 6 which can be protonated to give 5. The complex 5 contains two hydrido ligands, each bridging the iron and two boron atoms. Reactions were monitored and the products were characterised by 11B NMR spectroscopy in solution. The geometries of the carboranes, the borates (all unsubstituted and permethyl-substituted) and the iron complexes (all unsubstituted) were optimised by DFT methods [B3LYP/6-311+G(d,p) or B3LYP/6-31+G(d)], and the relevant NMR data [chemical shifts δ11B, δ13C, δ57Fe, and coupling constants 1J(13C,1H), 1J(11B,1H), 1J(57Fe,1H), 1J(57Fe,11B)] were calculated at the same level of theory.

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