Intramolecular hydrogen bonding in conformationally semi-rigid α-acylmethane derivatives: a theoretical NMR study

被引：2

作者：

Mota, Antonio J. ^{[1
]}

Neuhold, Jurgen ^{[2
]}

Drescher, Martina ^{[3
]}

Lemouzy, Sebastien ^{[3
]}

Gonzalez, Leticia ^{[2
]}

Maulide, Nuno ^{[3
]}

机构：

[1] Fac Sci, Dept Inorgan Chem, Avda Fuentenueva S-N, Granada 18002, Spain

[2] Univ Vienna, Inst Theoret Chem, Wahringer Str 17, A-1090 Vienna, Austria

[3] Univ Vienna, Inst Organ Chem, Wahringer Str 38, A-1090 Vienna, Austria

来源：

ORGANIC & BIOMOLECULAR CHEMISTRY | 2017年 / 15卷 / 36期

关键词：

DENSITY-FUNCTIONAL THEORY; CHEMICAL-SHIFTS; MOLECULAR RECOGNITION; STERIC INTERACTIONS; ELECTRON-DENSITY; ENERGY; FLEXIBILITY; H-1; THERMOCHEMISTRY; APPROXIMATION;

D O I：

10.1039/c7ob01834g

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Conformational mobility is a core property of organic compounds, and conformational analysis has become a pervasive tool for synthetic design. In this work, we present experimental and computational (employing Density Functional Theory) evidence for unusual intramolecular hydrogen bonding interactions in a series of alpha-acylmethane derivatives, as well as a discussion of the consequences thereof for their NMR spectroscopic properties.

引用

页码：7572 / 7579

页数：8

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