Ab initio Study of Nucleophilic Aromatic Substitution of Polyfluorobenzene

Modern Nucleophilic Aromatic Substitution

An ab initio study of nickel substitution into iron

Ab initio calculations at 0 K have been used to predict the effect of nickel on the phase stability of the body-centred-cubic (bcc), face-centred-cubic (fcc) and hexagonal-close-packed (hcp) phases of iron. We have calculated the relative stability of hcp-Fe in the ferromagnetic and two antiferromagnetic structures (afmI and afmII) and find the afmII structure to be the more stable at low press...

Synthesis of polynitroxides based on nucleophilic aromatic substitution.

The scope and limitations of the synthesis of polynitroxides by nucleophilic substitution of electron-deficient fluorinated aromatic compounds are described. The method provides a facile route to the formation of polynitroxides exhibiting strong electron exchange between nitroxide groups.

Transetherification of 2,4-dimethoxynitrobenzene by aromatic nucleophilic substitution

In view of the few reports concerning aromatic nucleophilic substitution reactions featuring an alkoxy group as a leaving group, the aromatic nucleophilic substitution of 2,4-dimethoxynitrobenzene was investigated with a bulky t-butoxide nucleophile under microwave irradiation. The transetherification of 2,4-dimethoxynitrobenezene with sodium t-butoxide under specific conditions, namely for 20 ...

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

To obtain a set of consistent benchmark potential energy surfaces (PES) for the two archetypal nucleophilic substitution reactions of the chloride anion at carbon in chloromethane (S(N)2@C) and at silicon in chlorosilane (S(N)2@Si), we have explored these PESes using a hierarchical series of ab initio methods [HF, MP2, MP4SDQ, CCSD, CCSD(T)] in combination with a hierarchical series of six Gaus...