• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

4-[(3,5-二甲基-1H-吡唑-1-基)甲氧基]邻苯二甲腈的实验和计算研究及其新型酞菁镁(II)和锡(II)金属配合物的合成与光谱表征。

Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(II) and tin(II) metal complexes.

机构信息

Department of Chemistry, Faculty of Sciences, RecepTayyipErdoğan University, 53100 Rize, Turkey.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:531-40. doi: 10.1016/j.saa.2013.05.042. Epub 2013 Jun 10.

DOI:10.1016/j.saa.2013.05.042
PMID:23800773
Abstract

The molecular structure of the substituted phthalonitrile was analyzed crystallographically and compared with optimized geometric structure. The structural properties of the compound such as energy, vibrational frequency, ground state transitions, (1)H and (13)C NMR chemical shifts, NBO analysis and hyperpolarizability were computed by DFT (Density Functional Theory) method and compared with experimental results. The novel Mg(II) and Sn(II) phthalocyanines synthesized from the substituted phthalonitrile and their aggregation behaviors were investigated in different solvents and at different concentrations in DMSO.

摘要

取代的邻苯二甲腈的分子结构通过晶体学进行了分析，并与优化的几何结构进行了比较。通过密度泛函理论（DFT）方法计算了化合物的结构性质，如能量、振动频率、基态跃迁、（1）H 和（13）C NMR 化学位移、NBO 分析和二阶非线性极化率，并与实验结果进行了比较。从取代的邻苯二甲腈合成了新型的 Mg(II) 和 Sn(II) 酞菁，并在 DMSO 中不同溶剂和不同浓度下研究了它们的聚集行为。

相似文献

1
Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(II) and tin(II) metal complexes.4-[(3,5-二甲基-1H-吡唑-1-基)甲氧基]邻苯二甲腈的实验和计算研究及其新型酞菁镁(II)和锡(II)金属配合物的合成与光谱表征。
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:531-40. doi: 10.1016/j.saa.2013.05.042. Epub 2013 Jun 10.
2
Synthesis, characterization and electrical properties of peripherally tetra-aldazine substituted novel metal free phthalocyanine and its zinc(II) and nickel(II) complexes.四醛基取代新型无金属酞菁及其锌(II)和镍(II)配合物的合成、表征及电学性能。
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar 15;105:550-6. doi: 10.1016/j.saa.2012.12.058. Epub 2013 Jan 2.
3
Synthesis, aggregation and spectroscopic studies of novel water soluble metal free, zinc, copper and magnesium phthalocyanines and investigation of their anti-bacterial properties.新型水溶性无金属、锌、铜和镁酞菁的合成、聚集及光谱研究及其抗菌性能研究
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:272-80. doi: 10.1016/j.saa.2014.05.075. Epub 2014 Jun 7.
4
Synthesis and Spectroscopic Evaluation of Two Novel Glycosylated Zinc(II)-Phthalocyanines.两种新型糖基化锌（II）-酞菁的合成与光谱评估
Molecules. 2015 Oct 9;20(10):18367-86. doi: 10.3390/molecules201018367.
5
Determination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: an experimental and quantum chemical study.测定乙基反式-α-氰基-3-吲哚丙烯酸酯化合物的构象和光谱特征：实验和量子化学研究。
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:428-36. doi: 10.1016/j.saa.2012.11.059. Epub 2012 Dec 5.
6
NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes: density functional calculations.游离碱卟吩、卟啉嗪、酞菁和萘酞菁及其金属配合物的核磁共振谱：密度泛函计算
Spectrochim Acta A Mol Biomol Spectrosc. 2006 May 15;64(2):526-31. doi: 10.1016/j.saa.2005.07.057. Epub 2006 Jan 27.
7
Combined experimental and theoretical approaches to the molecular structure of 4-(1-formylnaphthalen-2-yloxy)phthalonitrile.采用实验与理论相结合的方法研究 4-(1-甲酰基萘-2-基氧基)邻苯二甲腈的分子结构。
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:569-77. doi: 10.1016/j.saa.2012.07.005. Epub 2012 Jul 16.
8
Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.量子力学研究 4-甲基-2-氰基联苯的结构和光谱（FT-IR、FT-Raman、13C、1H 和 UV）、一阶超极化率、NBO 和 TD-DFT 分析。
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):590-600. doi: 10.1016/j.saa.2010.11.028. Epub 2010 Dec 4.
9
Synthesis and photophysical studies of phthalocyanine-gold nanoparticle conjugates.酞菁-金纳米粒子缀合物的合成及光物理研究。
Dalton Trans. 2011 Nov 28;40(44):11876-84. doi: 10.1039/c1dt11151e. Epub 2011 Oct 5.
10
Vibrational spectra, molecular structure, NBO, UV, NMR, first order hyperpolarizability, analysis of 4-Methoxy-4'-Nitrobiphenyl by density functional theory.采用密度泛函理论对 4-甲氧基-4'-硝基联苯的振动光谱、分子结构、自然键轨道、紫外、核磁、一阶超极化率进行分析。
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:130-41. doi: 10.1016/j.saa.2013.10.122. Epub 2013 Nov 9.

引用本文的文献

1
DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction.溶剂、取代基及催化作用对分子内狄尔斯-阿尔德反应影响的密度泛函理论研究
J Mol Model. 2021 Apr 7;27(5):125. doi: 10.1007/s00894-021-04729-w.