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.
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页码：7572 / 7579
页数：8
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