Intramolecular O-H•••O=C Hydrogen Bond Energy via the Molecular Tailoring Approach to RAHB Structures

被引：51
|
作者：
Rusinska-Roszak, Danuta [1 ]
机构：
[1] Poznan Univ Tech, Inst Chem Technol & Engn, PL-60965 Poznan, Poland
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2015年 / 119卷 / 15期
关键词：
PI-ELECTRON DELOCALIZATION; VIBRATIONAL ASSIGNMENT; ENOL FORM; AB-INITIO; CRYSTAL-STRUCTURE; SPECTROSCOPIC PARAMETERS; MALONALDEHYDE ENOL; DERIVATIVES; STRENGTH; AIM;
D O I：
10.1021/acs.jpca.5b02343
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：
A method for the calculation of the intramolecular hydrogen bond (HB) energy (EHB) by molecular tailoring approach for hydroxycarbonyl aliphatic compounds has been used for compounds with resonance-assisted hydrogen bonding (RAHB). The intramolecular hydrogen bond energies estimated for 229 structures (of 186 compounds) range from 8.2 to 26.3 kcal/mol and show correlation with the geometry descriptors of hydrogen bonds, with the calculated frequencies as well as with topological parameters obtained from the atoms in molecules (AIM) theory. These correlations differ significantly from obtained formerly for saturated nonenolizable structures and prove the special character of the resonance-assisted hydrogen-bonded systems.
引用
收藏
页码：3674 / 3687
页数：14
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