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Search for "DFT calculation" in Full Text gives 70 result(s) in Beilstein Journal of Organic Chemistry.

Graphical Abstract
  • from DFT calculation. Then, chemical shift listings are arranged into 24 different arrays corresponding to all permutations. For example data of experimental compounds a, b, c, and d are arranged to computed data for RR, RS, SR, and SS isomers in permutation 1, respectively, RS, RR, SR, and SS in
  • are more likely to be accurately modeled by DFT calculation. Reinforcing computational methods by extending the basis set to 6-311G++(2d,2p) for both optimization and NMR calculation steps, as well as applying the MPW1PW91 functional (compounds 1–3) did not affect the comparison significantly. However
  • the algorithm a permutation with a highest rank is identified. The major limitation is how accurately the experiment is predicted by the DFT calculation. This is, however, a central problem and any data processing will fail in cases where the computed data do not agree with the experiment
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Published 22 Nov 2017

Synthesis and photophysical properties of novel benzophospholo[3,2-b]indole derivatives

  • Mio Matsumura,
  • Mizuki Yamada,
  • Atsuya Muranaka,
  • Misae Kanai,
  • Naoki Kakusawa,
  • Daisuke Hashizume,
  • Masanobu Uchiyama and
  • Shuji Yasuike

Beilstein J. Org. Chem. 2017, 13, 2304–2309, doi:10.3762/bjoc.13.226

Graphical Abstract
  • tetracyclic moieties are planar. The benzophosphole-fused indoles, such as phosphine oxide, phospholium salt, and borane complex, exhibited strong photoluminescence in dichloromethane (Φ = 67–75%). Keywords: benzophospholo[3,2-b]indole; DFT calculation; molecular structure; phosphole derivatives
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Letter
Published 30 Oct 2017

Self-optimisation and model-based design of experiments for developing a C–H activation flow process

  • Alexander Echtermeyer,
  • Yehia Amar,
  • Jacek Zakrzewski and
  • Alexei Lapkin

Beilstein J. Org. Chem. 2017, 13, 150–163, doi:10.3762/bjoc.13.18

Graphical Abstract
  • difference between initial guess and final value is significant, which might be caused be the simplifications employed for computing the guesses and the uncertainty of the DFT calculation in the exponentially amplified van’t Hoff equation. The 95% confidence intervals for the parameters of reaction j = 0 are
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Published 24 Jan 2017

Protonated paramagnetic redox forms of di-o-quinone bridged with p-phenylene-extended TTF: A EPR spectroscopy study

  • Nikolay O. Chalkov,
  • Vladimir K. Cherkasov,
  • Gleb A. Abakumov,
  • Andrey G. Starikov and
  • Viacheslav A. Kuropatov

Beilstein J. Org. Chem. 2016, 12, 2450–2456, doi:10.3762/bjoc.12.238

Graphical Abstract
  • paramagnetic redox forms of quinone 1 display a rather large spin density on the central p-phenylene fragment. Such delocalization is accessible if the dihedral angle between the p-phenylene and o-semiquinone rings is close to zero. This is in a good agreement with the DFT calculation data at the UB3LYP/6-311
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Published 17 Nov 2016

Star-shaped and linear π-conjugated oligomers consisting of a tetrathienoanthracene core and multiple diketopyrrolopyrrole arms for organic solar cells

  • Hideaki Komiyama,
  • Chihaya Adachi and
  • Takuma Yasuda

Beilstein J. Org. Chem. 2016, 12, 1459–1466, doi:10.3762/bjoc.12.142

Graphical Abstract
  • consistent with the increment in the oscillator strength revealed by the DFT calculation results. The ICT absorption peaks are slightly red-shifted and broadened in the solid thin films as compared to those in the chloroform solutions, which can be ascribed to molecular aggregation in the condensed solid
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Published 14 Jul 2016

Molecular weight control in organochromium olefin polymerization catalysis by hemilabile ligand–metal interactions

  • Stefan Mark,
  • Hubert Wadepohl and
  • Markus Enders

Beilstein J. Org. Chem. 2016, 12, 1372–1379, doi:10.3762/bjoc.12.131

Graphical Abstract
  • -ray diffraction data could be obtained from the active form of chromium polymerization catalysts [61][62][63]. However, DFT calculation is well suitable for studying such interactions. By such methods it is not only possible to estimate the binding energy but also to compare it with that of ethylene
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Published 04 Jul 2016

Reactions of N,3-diarylpropiolamides with arenes under superelectrophilic activation: synthesis of 4,4-diaryl-3,4-dihydroquinolin-2(1H)-ones and their derivatives

  • Larisa Yu. Gurskaya,
  • Diana S. Belyanskaya,
  • Dmitry S. Ryabukhin,
  • Denis I. Nilov,
  • Irina A. Boyarskaya and
  • Aleksander V. Vasilyev

Beilstein J. Org. Chem. 2016, 12, 950–956, doi:10.3762/bjoc.12.93

Graphical Abstract
  • such a superelectrophilic activation of a N-formyl group, and this reaction did not take place for N-acyl derivatives 6. Additionally a DFT calculation of dications C1 and D1 derived from 5a and 6a, respectively, was carried out to estimate the electrophilic properties of these species. Charge
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Published 11 May 2016

Catalytic asymmetric formal synthesis of beraprost

  • Yusuke Kobayashi,
  • Ryuta Kuramoto and
  • Yoshiji Takemoto

Beilstein J. Org. Chem. 2015, 11, 2654–2660, doi:10.3762/bjoc.11.285

Graphical Abstract
  • expected, both the chemical yield and enantioselectivity were improved, and the adduct 5 was obtained in 92% yield with 80% ee. In our preliminary DFT calculation, the HB-donor moiety would recognize an oxyanion generated from phenolic OH of substrates with tertiary amine moiety of the catalyst. It was
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Published 18 Dec 2015

Recent advances in copper-catalyzed C–H bond amidation

  • Jie-Ping Wan and
  • Yanfeng Jing

Beilstein J. Org. Chem. 2015, 11, 2209–2222, doi:10.3762/bjoc.11.240

Graphical Abstract
  • )/Cu(I) process, Himo and co-workers [57] provided a different Cu(II)/Cu(I) mechanism to explain the selectivity of this C-2 amidation transformation based on the study with DFT calculation. As outlined in Scheme 12, the calculation results suggested that the C-2 amidation of indole was possibly
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Review
Published 17 Nov 2015

Chiroptical properties of 1,3-diphenylallene-anchored tetrathiafulvalene and its polymer synthesis

  • Masashi Hasegawa,
  • Junta Endo,
  • Seiya Iwata,
  • Toshiaki Shimasaki and
  • Yasuhiro Mazaki

Beilstein J. Org. Chem. 2015, 11, 972–979, doi:10.3762/bjoc.11.109

Graphical Abstract
  • of 3. Synthesis of chiral (R)-PTDPA and (S)-PTDPA. Redox potentials of 3 and PTDPA.a Absorption maxima of 3, 10 and PTDPA.a Supporting Information Supporting Information File 216: Experimental procedures, characterization data, copies of 1H and 13C NMR charts, recyclable chiral HPLC chart and DFT
  • calculation summary. Acknowledgements The authors gratefully acknowledge partial financial aid from Kitasato University Research Grant for young researchers. We also thank to Prof. Dr. Takahiro Tsuchiya for helpful discussion. The calculations were performed at the Research Centre for Computational Science
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Published 08 Jun 2015

Carboxylated dithiafulvenes and tetrathiafulvalene vinylogues: synthesis, electronic properties, and complexation with zinc ions

  • Yunfei Wang and
  • Yuming Zhao

Beilstein J. Org. Chem. 2015, 11, 957–965, doi:10.3762/bjoc.11.107

Graphical Abstract
  • , thermal gravimetric analysis (TGA) data of 8, and time-dependent (TD) DFT calculation results for compounds 6 and 7. Acknowledgements We thank the Natural Sciences and Engineering Research Council (NSERC) of Canada, Canada Foundation for Innovation (CFI), and Memorial University for financial support.
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Published 03 Jun 2015

Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

  • Bodee Nutho,
  • Wasinee Khuntawee,
  • Chompoonut Rungnim,
  • Piamsook Pongsawasdi,
  • Peter Wolschann,
  • Alfred Karpfen,
  • Nawee Kungwan and
  • Thanyada Rungrotmongkol

Beilstein J. Org. Chem. 2014, 10, 2789–2799, doi:10.3762/bjoc.10.296

Graphical Abstract
  • binding free energies were also corrected with quantum mechanics energy (∆EQM) by replacing the MM energy (∆EMM) in Equation 3 with density functional theory (DFT) calculation using the M06-2X functional with 6-31G(d,p) level of basis set. Besides, the full optimization in gas phase and PCM water model of
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Published 27 Nov 2014

Chemistry of polyhalogenated nitrobutadienes, 14: Efficient synthesis of functionalized (Z)-2-allylidenethiazolidin-4-ones

  • Viktor A. Zapol’skii,
  • Jan C. Namyslo,
  • Mimoza Gjikaj and
  • Dieter E. Kaufmann

Beilstein J. Org. Chem. 2014, 10, 1638–1644, doi:10.3762/bjoc.10.170

Graphical Abstract
  • -substituted anilines 16–18 two atropisomers were generated. This phenomenon is due to a less hindered rotation of the C–N bond of the former anilines (Figure 1). The steric hindrance is additionally forcing by the s-cis conformation of the nitrobutadiene moiety (cf. Figure 2). A DFT calculation of the energy
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Published 17 Jul 2014

Rapid pseudo five-component synthesis of intensively blue luminescent 2,5-di(hetero)arylfurans via a Sonogashira–Glaser cyclization sequence

  • Fabian Klukas,
  • Alexander Grunwald,
  • Franziska Menschel and
  • Thomas J. J. Müller

Beilstein J. Org. Chem. 2014, 10, 672–679, doi:10.3762/bjoc.10.60

Graphical Abstract
  • ]. The absorption maximum of 2h is considerably shifted bathochromically in comparison to those of 2c, 2e, and 2f. The DFT calculation on structure 2h reveals a twisted ground state structure. In the whole series compound 2j shows the most redshifted absorption maximum and the highest fluorescence
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Published 18 Mar 2014

One-pot three-component synthesis and photophysical characteristics of novel triene merocyanines

  • Christian Muschelknautz,
  • Robin Visse,
  • Jan Nordmann and
  • Thomas J. J. Müller

Beilstein J. Org. Chem. 2014, 10, 599–612, doi:10.3762/bjoc.10.51

Graphical Abstract
  • frequency analysis. The optimized structure of 10a was submitted to a TD-DFT calculation for assigning the experimentally determined absorption characteristics (Table 5). Therefore, the hybrid exchange–correlation functional CAM-B3LYP [58] was implemented and a non-equilibrium solvation [59][60][61][62][63
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Published 05 Mar 2014

Synthesis of axially chiral gold complexes and their applications in asymmetric catalyses

  • Yin-wei Sun,
  • Qin Xu and
  • Min Shi

Beilstein J. Org. Chem. 2013, 9, 2224–2232, doi:10.3762/bjoc.9.261

Graphical Abstract
  • by DFT calculation reported by Slaughter’s group. The synthesis of P–Au complexes. Asymmetric intramolecular hydroamination catalyzed by Au complexes. Supporting Information Supporting Information File 473: Experimental procedures and characterization date of compounds. Supporting Information File
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Published 28 Oct 2013

Olefin metathesis in nano-sized systems

  • Didier Astruc,
  • Abdou K. Diallo,
  • Sylvain Gatard,
  • Liyuan Liang,
  • Cátia Ornelas,
  • Victor Martinez,
  • Denise Méry and
  • Jaime Ruiz

Beilstein J. Org. Chem. 2011, 7, 94–103, doi:10.3762/bjoc.7.13

Graphical Abstract
  • facilitated in dendrimers as compared to the monomer for entropic reasons. Indeed, DFT calculation showed that the catalytic process must involve decoordination of a phosphorus atom, since the interaction of the olefin with the diphosphine complex is non-bonding. The dendritic ruthenium-benzylidene dendrimers
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Review
Published 19 Jan 2011

Anthracene appended pyridinium amide–urea conjugate in selective fluorometric sensing of L-N-acetylvaline salt

  • Kumaresh Ghosh,
  • Tanmay Sarkar and
  • Asoke P. Chattopadhyay

Beilstein J. Org. Chem. 2010, 6, 1211–1218, doi:10.3762/bjoc.6.139

Graphical Abstract
  • band at higher wavelength and this characteristic change distinguishes it from other anionic substrates studied. The binding interaction has been studied by 1H NMR, fluorescence and UV titration experiments. Keywords: N-acetyl-L-valine salt; DFT calculation; emission decay; fluorometric detection
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Letter
Published 21 Dec 2010

Self-association of an indole based guanidinium-carboxylate-zwitterion: formation of stable dimers in solution and the solid state

  • Carolin Rether,
  • Wilhelm Sicking,
  • Roland Boese and
  • Carsten Schmuck

Beilstein J. Org. Chem. 2010, 6, No. 3, doi:10.3762/bjoc.6.3

Graphical Abstract
  • aromatic N...O (2.703 Å), the guanidinium N...O (2.942 Å) and the indole N...O (2.935 Å) are quite short, as mentioned above. The torsion angle between the aromatic scaffold and the guanidinium group is 48.75°. The DFT calculation give an average dihedral angle of 53.57° and lead to the following averaged
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Published 14 Jan 2010

Generation of pyridyl coordinated organosilicon cation pool by oxidative Si-Si bond dissociation

  • Toshiki Nokami,
  • Ryoji Soma,
  • Yoshimasa Yamamoto,
  • Toshiyuki Kamei,
  • Kenichiro Itami and
  • Jun-ichi Yoshida

Beilstein J. Org. Chem. 2007, 3, No. 7, doi:10.1186/1860-5397-3-7

Graphical Abstract
  • disilanes determined by rotating disk electrode voltammetry (RDE) in Bu4NClO4/CH3CN. Optimized structures of radical cations of 1,2-diphenyldisilane and 1,2-bis [o-(2-pyridyl)- phenyl]disilane obtained by DFT calculation (B3LYP/LANL2DZ). CSI-MS of organosilicon cation 3d at 0°C. Optimized structures of
  • cation 3d. Reaction of organosilicon cation 3d with p-tolylmagnesium bromide. Supporting Information Supporting Information File 84: Supporting information. Experimental procedures, spectrum data of new compounds, details of DFT calculation, and 1H/13C NMR spectra. Acknowledgements This work was
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Preliminary Communication
Published 08 Feb 2007
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