Structural, spectroscopic and computational studies of two new spirocompounds containing 2,3,4-trimethoxybenzyl group

被引：4
|
作者：
Zeng, Wulan [1 ]
Wang, Xia [1 ]
Li, Youwang [1 ]
Li, Xueao [1 ]
Zhang, Yuxing [1 ]
机构：
[1] Weifang Univ, Dept Chem Chem Engn & Environm Engn, Weifang 261061, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1269卷
关键词：
Spectroscopic; Electronic spectra; Optimized geometric structure; Spirocompounds; NONLINEAR-OPTICAL PROPERTIES; BIOLOGICAL EVALUATION; CRYSTAL-STRUCTURE; DERIVATIVES; DEVICE; DFT;
D O I：
10.1016/j.molstruc.2022.133806
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：
Two new spirocompounds have been obtained by two different routes. Compound A1 was prepared in a solution of TEAF to connect the trimethoxybenzyl unit with the dioxaspirounit by a single bond. How-ever, Compound A2 was prepared in ethanol to join the trimethoxybenzyl unit with the dioxaspirounit by a double bond. The result of X-ray single-crystal diffraction verifies the two compounds are both the monoclinic systems, space group P21/n ( A1 ) and P21/c ( A2 ). 1D-chained structure was formed by C(1) -H(1A) middotmiddotmiddotO(4) intermolecular hydrogen bonds in A1 . However, a 2D frame-work was obtained by C(8) -H(8C) middotmiddotmiddotO(5) hydrogen bonds in A2 . The DFT optimized geometric structures with the B3LYP/6-31 G (d, p) basis set are in accord with those crystallographic studies. The experimental and theoretical vibra-tional frequencies and electronic spectra of A1 and A2 have been investigated. In addition, MEP, NBO and thermodynamic properties have also been studied. (c) 2022 Elsevier B.V. All rights reserved.
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页数：9
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