Aromaticity of the planar hetero [8] circulenes and their doubly charged ions: NICS and GIMIC characterization
A series of planar hetero [8] circulenes and their doubly charged ions are studied by the
NICS and GIMIC methods to interpret the aromatic properties of these high symmetry …
NICS and GIMIC methods to interpret the aromatic properties of these high symmetry …
First study of the thermal and storage stability of arenediazonium triflates comparing to 4-nitrobenzenediazonium tosylate and tetrafluoroborate by calorimetric …
AA Bondarev, EV Naumov, AZ Kassanova… - … Process Research & …, 2019 - ACS Publications
Herein, for the first time, using isothermal flow calorimetry and differential scanning
calorimetry (DSC)/thermal gravimetric analysis (TGA), we have determined the thermal …
calorimetry (DSC)/thermal gravimetric analysis (TGA), we have determined the thermal …
Phenyl cation: A versatile intermediate
Phenyl cations are short-lived electrophiles and can be smoothly generated by photolysis of
aromatic halides (chlorides, fluorides) and esters (sulfonates, sulfates and phosphates) in …
aromatic halides (chlorides, fluorides) and esters (sulfonates, sulfates and phosphates) in …
Impact sensitivity of aryl diazonium chlorides: Limitations of molecular and solid-state approach
SV Bondarchuk - Journal of Molecular Graphics and Modelling, 2019 - Elsevier
The mechanism of the compression-induced decomposition of aryl diazonium chlorides is
proposed on the basis of quantum-chemical calculations of both the isolated cations and …
proposed on the basis of quantum-chemical calculations of both the isolated cations and …
State-dependent global and local electrophilicity of the aryl cations
Two alternative approaches vertical and adiabatic are used to estimate global and local
electrophilicity (ω and ω k+) indexes for a series of aryl cations in both the ground and first …
electrophilicity (ω and ω k+) indexes for a series of aryl cations in both the ground and first …
Thermally accessible triplet state of π-nucleophiles does exist. Evidence from first principles study of ethylene interaction with copper species
Three different models of ethylene interaction with copper species, namely, the Cu (100)
surface, odd-numbered copper clusters C2H4/Cun (where n= 3, 7, 11, 15, 17, 19, 21, 25 and …
surface, odd-numbered copper clusters C2H4/Cun (where n= 3, 7, 11, 15, 17, 19, 21, 25 and …
The singlet–triplet energy splitting of π-nucleophiles as a measure of their reaction rate with electrophilic partners
The recently introduced nucleophilicity index (N) of unsaturated compounds, which are
typical π-nucleophiles, correlates (R= 0.9229) with their singlet–triplet energy splitting (Δ S …
typical π-nucleophiles, correlates (R= 0.9229) with their singlet–triplet energy splitting (Δ S …
Methoxy-Substituted α,n-Didehydrotoluenes. Photochemical Generation and Polar vs Diradical Reactivity
The photoreactivity of differently substituted (chloromethoxybenzyl) trimethylsilanes in
alcohols and alcohol/water mixtures has been investigated by means of a combined …
alcohols and alcohol/water mixtures has been investigated by means of a combined …
Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations
The self‐recombination reactions of 4‐aminophenyl cations and parent phenyl cations, each
in ground triplet states, are studied within the framework of density functional theory. Only …
in ground triplet states, are studied within the framework of density functional theory. Only …