Ligand effects, solvent cooperation, and large kinetic solvent deuterium isotope effects in gold(I)-catalyzed intramolecular alkene hydroamination

• Ruichen Lan,
• Brock Yager,
• Yoonsun Jee,
• Cynthia S. Day and
• Amanda C. Jones

Beilstein J. Org. Chem. 2024, 20, 479–496, doi:10.3762/bjoc.20.43

• , acetonitrile, and the triflate counterion [66]. Theoretical calculation of binding constants predict that esters coordinate more strongly than alkynes, and water [68]. Alkenes have been shown in some cases to coordinate more strongly than alkynes, but the trend depends on substitution pattern (alkynes can

Electrochemical and spectroscopic properties of twisted dibenzo[g,p]chrysene derivatives

• Tomoya Imai,
• Ryuhei Akasaka,
• Naruhiro Yoshida,
• Toru Amaya and
• Tetsuo Iwasawa

Beilstein J. Org. Chem. 2022, 18, 963–971, doi:10.3762/bjoc.18.96

• optimized structures obtained based on the theoretical calculation. Acknowledgements The computation was performed using Research Center for Computational Science, Okazaki, Japan (Project: 21-IMS-C190, 22-IMS-C174). We thank Prof. Shinobu Aoyagi at Graduate School of Science, Nagoya City University for the

Post-synthesis from Lewis acid–base interaction: an alternative way to generate light and harvest triplet excitons

• Hengjia Liu and
• Guohua Xie

Beilstein J. Org. Chem. 2022, 18, 825–836, doi:10.3762/bjoc.18.83

• (C6F5)3), which were consistent with the theoretical calculation results. Yang and co-workers compared the energy level distributions of the HOMO and LUMO of CzPA-F-PD (compound 7 in Figure 5) before and after protonation, which were diverse [32]. The cyclic voltammogram (CV) curves of CzPA-F-PD and

• CzPA-F-PD-H+ showed that the energy levels of both the HOMO and LUMO of CzPA-F-PD-H+ decreased relative to those of CzPA-F-PD, and the LUMO level decreased more significantly. According to the theoretical calculation results, the HOMO and LUMO distributions of CzPA-F-PD-H+ were more spatially separated

Comparative study of thermally activated delayed fluorescent properties of donor–acceptor and donor–acceptor–donor architectures based on phenoxazine and dibenzo[a,j]phenazine

• Saika Izumi,
• Prasannamani Govindharaj,
• Anna Drewniak,
• Paola Zimmermann Crocomo,
• Satoshi Minakata,
• Leonardo Evaristo de Sousa,
• Piotr de Silva,
• Przemyslaw Data and
• Youhei Takeda

Beilstein J. Org. Chem. 2022, 18, 459–468, doi:10.3762/bjoc.18.48

• photophysical properties of compound 1. Supporting Information Supporting Information File 40: General information, synthetic procedures, spectral data, photophysical data, and theoretical calculation data. Funding Y.T. acknowledges a Grant-in-Aid for Scientific Research on Innovative Area “Aquatic Functional

Three new trixane glycosides obtained from the leaves of Jungia sellowii Less. using centrifugal partition chromatography

• Luíse Azevedo,
• Larissa Faqueti,
• Marina Kritsanida,
• Antonia Efstathiou,
• Despina Smirlis,
• Gilberto C. Franchi Jr,
• Grégory Genta-Jouve,
• Sylvie Michel,
• Louis P. Sandjo,
• Raphaël Grougnet and
• Maique W. Biavatti

Beilstein J. Org. Chem. 2016, 12, 674–683, doi:10.3762/bjoc.12.68

• supported by the theoretical calculation using time-dependent density functional theory. Thus, two Cotton Effects (CE) from the n→π* transition of the α,β-unsaturated lactone were revealed at 225 and 275 nm with alternative signs (Figure 5). The aforementioned data in conjunction to the absolute

Theoretical studies on the intramolecular cyclization of 2,4,6-t-Bu₃C₆H₂P=C: and effects of conjugation between the P=C and aromatic moieties

• Masaaki Yoshifuji and
• Shigekazu Ito

Beilstein J. Org. Chem. 2014, 10, 1032–1036, doi:10.3762/bjoc.10.103

• : suggests remarkable conjugation effects between the nearly coplanar P=C skeleton and the aryl moiety. Keywords: 3,4-dihydro-1-phosphanaphthalene; intramolecular cyclization; organophosphorus; phosphanylidenecarbene; steric protection; theoretical calculation; Introduction Sterically demanding groups on

• -absorption properties of 2 were discussed in comparison with the Mes*-substituted phosphaalkenes where the P=C and the Mes* aryl moieties are almost perpendicular [14]. Results and Discussion In this paper we discuss the intramolecular cyclization of 1 and the structural aspects of 2 based on theoretical

• calculation data. Ab initio and DFT calculations were carried out with the Gaussian 09 program package [18]. Structures of 1 in the singlet state and 2 were optimized at the MP2(Full)/6-31G(d) level, and subsequently employed for calculation of the transition state. DFT methods were avoided in this

Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of ¹³C chemical shifts

• Simone Di Micco,
• Angela Zampella,
• Maria Valeria D’Auria,
• Carmen Festa,
• Simona De Marino,
• Raffaele Riccio,
• Craig P. Butts and
• Giuseppe Bifulco

Beilstein J. Org. Chem. 2013, 9, 2940–2949, doi:10.3762/bjoc.9.331

• configuration at C-7 and C-8. Through theoretical calculation and experimental data, Riguera demonstrated that bisphenylacetic acid ester derivatives of a diol with two asymmetric carbons have a specific and distinctive distribution of ΔδSR signs, determined by a combined anisotropy effect of the two auxiliares

Inclusion of the insecticide fenitrothion in dimethylated-β-cyclodextrin: unusual guest disorder in the solid state and efficient retardation of the hydrolysis rate of the complexed guest in alkaline solution

• Dyanne L. Cruickshank,
• Natalia M. Rougier,
• Raquel V. Vico,
• Susan A. Bourne,
• Elba I. Buján,
• Mino R. Caira and
• Rita H. de Rossi

Beilstein J. Org. Chem. 2013, 9, 106–117, doi:10.3762/bjoc.9.14

• ]. Theoretical calculation of the energies of the two types of complexes in the gas phase indicates that there is no significant difference in their values [24]. Single-crystal X-ray analysis shows that for β-CD and TRIMEB, complexes of type A are formed while for DIMEB (see above) in the unit cell a small