Harnessing aromaticity to design of phosphazene and ylidophosphorane superbases: A theoretical study

Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study

“…In the continuation of the previous research projects in the field of designing compounds with superbasicity and hyperbasicity properties, [23][24][25][26][27] the present research project systematically investigated four-membered spiroalleneic systems 1-14 using the density functional theory (DFT). Due to the fact that the fundamental structure of the proposed systems has been synthesized in the laboratory conditions (Figure 3), our main goal in this project is to design and investigate of strong basic structures on the basis of four-membered spiro-alleneic systems with the capability of laboratory synthesis in order to achieve a new generation of neutral organic super/hyperbases for academic studies and industrial uses.…”

Density functional theory study on gas‐phase microscopic basicity of some ketenimine derivatives and their isomers/tautomers

“…The cyclopropene cation [(C 3 H 3 ) + ] has been used as a conjugate acid for tailoring organosuperbases. [28][29][30] Placing electrondonating groups on the ring results in an increment in the basicity of the organosuperbases. Recently, the research group has successfully designed allene and ketene scaffold-based organosuperbases.…”

Substituted ketenes offer exceptional carbon bases in gas phase: Computational study by density functional theory method

“…In most cases, the basicity of the designed compounds exceeds the superbasicity limit. [ 32–36 ] In this work, we decided to systematically investigate cyclopropene and methylenecyclopropene‐substituted ketene derivatives 1–15 by the density functional theory (DFT) method to check whether these frameworks can be considered as new organic superbases (Scheme 1).…”