Proton transfer reaction in N-methyl-2-hydroxy-Schiff bases

被引：65

作者：

Filarowski, A

Koll, A

Glowiak, T

Majewski, E

Dziembowska, T

机构：

[1] Wroclaw B Beirut Univ, Fac Chem, PL-50383 Wroclaw, Poland

[2] Tech Univ Szczecin, Inst Fundamental Chem, PL-71065 Szczecin, Poland

[3] Architectural Bldg Acad Tyumen, Tyumen 625003, Russia

来源：

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1998年 / 102卷 / 03期

关键词：

molecular interactions; molecular structure; quantum mechanics; proton transfer; Schiff bases;

D O I：

10.1002/bbpc.19981020317

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure of two ortho-hydroxy N-methyl Schiff bases as well as the selfcondensation product of 2-(N-methyliminomethyl)-phenol are determined by X-Ray crystallography and by ab initio DFT, on B3LYP/6-31G** level, calculations. Electronic coupling between acidic and basic centres of the molecules, especially effective in the proton transfer structure, is discussed on the basis of detailed analysis of differentiation of bond lengths both in aromatic and chelate rings. Consequences of this coupling on the intramolecular hydrogen bonding and proton transfer process are discussed.

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收藏

页码：393 / 402

页数：10

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