Spectroscopic and theoretical studies of the H-bonded complex of quinuclidine with 2,6-dichloro-4-nitrophenol

被引：4
|
作者：
Dega-Szafran, Zofia [1 ]
Komasa, Anna [1 ]
Olejniczak, Anna [1 ]
Katrusiak, Andrzej [1 ]
Szafran, Miroslaw [1 ]
机构：
[1] Adam Mickiewicz Univ, Fac Chem, Umultowska 89b, PL-61614 Poznan, Poland
来源：
VIBRATIONAL SPECTROSCOPY | 2017年 / 93卷
关键词：
Quinuclidine; 2,6-Dichloro-4-nitrophenol; X-Ray; UV-vis; FTIR; Hydrogen bond; DFT calculations; X-RAY-DIFFRACTION; DENSITY-FUNCTIONAL THERMOCHEMISTRY; HYDROGEN-BONDS; PROTON-TRANSFER; MOLECULAR-STRUCTURE; PHENOL DERIVATIVES; O-H; BEHAVIOR; ACID; ADDUCT;
D O I：
10.1016/j.vibspec.2017.09.004
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
The molecular structure and spectroscopic properties of the 1:1 complex of quinuclidine (Q) with 2,6-dichloro-4-nitrophenol (DCNP) have been characterized by X-ray diffraction, B3LYP/6-311++G(d,p) calculations, UV-vis, FTIR and NMR spectroscopies. In the crystals the proton from DCNP is transferred to Q and the ionic pair is linked by the N+H center dot center dot center dot O- hydrogen bond of 2.620(2) angstrom, while in the theoretically optimized structure a molecular complex is present. The band at 405 nm in the UV-vis spectra in ethanol provides the evidence of proton transfer. The calculated natural atomic charges (NBO) show the differences between neutral components Q and DCNP, and the corresponding cation Q(+)H or anion DCNP-. The potential energy distribution (PED) has been used to assign the vibrational spectra. (C) 2017 Elsevier B.V. All rights reserved.
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页码：29 / 35
页数：7
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