Dienophilic reactivity of 2-phosphaindolizines: a conceptual DFT investigation

• Nosheen Beig,
• Aarti Peswani and
• Raj Kumar Bansal

Beilstein J. Org. Chem. 2022, 18, 1217–1224, doi:10.3762/bjoc.18.127

• ) calculations have been used in recent years to predict the reactivity of organic molecules in reactions. We calculated global hardness (η), global softness (S), electronic chemical potential (μ), electrophilicity (ω), and nucleophilicity (N) indices of four classes of 2-phosphaindolizines, on the basis of

• ; Fukui function; global hardness; nucleophilicity index; 2-phosphaindolizines; Introduction In 1988, we developed a simple synthetic method for the synthesis of 1,3-azaphospholo[1,5-a]pyridine derivative (1, R1 = Me, R2 = PhCO) from the reaction of 2-ethyl-1-phenacylpyridinium bromide with PCl3 and Et3N

• calculate various reactivity descriptors, such as electrochemical potential, electrophilicity and nucleophilicity indices, global hardness, electronegativity, etc. The concept of hard–soft acid–base (HSAB) was used to explain the reactivity of the organic molecules towards electrophilic and nucleophilic

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

• ] and the popular b3LYP functional [38][39]. Similar calculations were also carried out on all the guests given in Table 2. For all the compounds, parameters such as global electrophilicity (ω), global electronegativity (χ), global hardness (η), dipole moment (µ) and the energies of HOMO and LUMO are

• with valine and alanine salts, DFT optimized geometry of 1 and MO energies, global hardness, global electronegativity, global electropositivity, dipole moment etc. are available. Supporting Information File 186: Detailed experimental data for 1 and 2. Acknowledgements We thank CSIR, Government of