Quantum-Chemical Study on Nitrosonium Complexes of Bi- and Polycyclic Aromatic Compounds

被引：6

作者：

Andreev, R. V. ^{[1
]}

Borodkin, G. I. ^{[1
]}

Shubin, V. G. ^{[1
]}

机构：

[1] Russian Acad Sci, Siberian Div, Vorozhtsov Novosibirsk Inst Organ Chem, Novosibirsk 630090, Russia

来源：

RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2012年 / 48卷 / 01期

基金：

俄罗斯基础研究基金会;

关键词：

CHARGE-TRANSFER COMPLEXES; NITRIC-OXIDE; ELECTRON-TRANSFER; SUPRAMOLECULAR CHEMISTRY; ENCAPSULATED REAGENTS; MOLECULAR RECOGNITION; EDA COMPLEXES; CROSS-LINKING; MECHANISM; FIXATION;

D O I：

10.1134/S1070428012010071

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The affinities of bi- and polycyclic aromatic compounds for nitrosonium ion (A(NO+)) were calculated at the RI-MP2/L1 and DFT/PBE/3z levels of theory. Both methods gave generally similar geometric parameters of nitrosonium complexes. The formation of pincer complexes in which the NO+ ion is linked to two aromatic rings is more energetically favorable than the formation of analogous complexes through external binding of NO+ to one aromatic ring. Linear correlations were found between the calculated A(NO+) values of aromatic compounds and experimental equilibrium constants for the reactions of these compounds with nitrosonium ion in solution. Structural peculiarities of the examined nitrosonium complexes are discussed.

引用

页码：52 / 58

页数：7

共 57 条

[1] Quantum-chemical study of nitrosonium complexes of monocyclic aromatic compounds [J].