Hydrogen Bonding Patterns and DFT Studies of (4- Acetylphenyl)amino 2,2-Dimethylpropanoate and (E)-1-(4- Aminophenyl)-3-4-(dimethylamino)phenylprop-2-en-1-one

Rama Kant; Biswajit Maiti; Satish Kumar AwasthiAlka Agarwal

首页> 外文期刊>Journal of chemical crystallography >Hydrogen Bonding Patterns and DFT Studies of (4- Acetylphenyl)amino 2,2-Dimethylpropanoate and (E)-1-(4- Aminophenyl)-3-4-(dimethylamino)phenylprop-2-en-1-one

【24h】

Hydrogen Bonding Patterns and DFT Studies of (4- Acetylphenyl)amino 2,2-Dimethylpropanoate and (E)-1-(4- Aminophenyl)-3-4-(dimethylamino)phenylprop-2-en-1-one

机译：（4-乙酰基苯基）氨基2,2-二甲基丙酸酯和（E）-1-（4-氨基苯基）-3-4-（二甲基氨基）苯基丙-2-烯-1-酮的氢键模式和DFT研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The (4-acetylphenyl)amino 2,2-dimethylpropanoate (1) and (E)-1-(4-aminophenyl)-3-4-(dimethylamino) phenylprop-2-en-1-one (2), were synthesized and characterized by elemental analysis, FT-IR, ~1HNMR, ~(13)CNMR and single crystalX-ray diffraction techniques.Both compounds 1 and 2 crystallized in orthorhombic crystal system with Pbca and P212121 space group respectively, having the unit cell parameters: a = 11.7220(12) ?, b = 14.4580(13) ?, c = 15.7853(12) ?, b = 90o,Volume = 2675.2(4) ?~3, Z = 8 for 1 and a = 6.1146(5) ?, b = 9.0567(8) ?, c = 26.079(3) ?, b = 90o, Volume = 1444.2(2) ?~3, Z = 4 for compound 2. The crystal structures of both compounds (1 and 2) are stabilized by N-H???O strong intermolecular hydrogen bonding forming C~1~1 (8)motifs. In compound 1, the molecules are linked by three C-H???O intramolecular H-bond forming S(6) motifs. In compound 2, the molecules are linked by C-H???N intermolecular H-bond exhibiting C_1~1 (12) motif and C-H???O intramolecular H-bond leading to S(5) motif. Crystallographic and vibrational data are comparedwith the results of density functional theory (DFT) method at the B3LYP/6- 31G(d,p) level. The electronic (UV-vis) spectra was calculated by using the TD-DFT method and correlated with experimental spectra.

机译：通过元素分析、傅里叶变换红外光谱（FT-IR）、~1HNMR、~（13）CNMR和单晶X射线衍射技术合成了（4-乙酰基苯基）氨基2,2-二甲基丙酸酯（1）和（E）-1-（4-氨基苯基）-3-[4-（二甲基氨基）苯基]丙基]丙烯-2-烯-1-酮（2）和（E）-1-（4-氨基苯基）-3-[4-（二甲基氨基）苯基]丙基]丙-2-烯-1-酮（2）和（E）-1-（4-（二甲基氨基）苯基]丙烯-2-烯-1-酮（2）-2-（2-二甲基氨基）-2-（2-二甲基氨基）-2-（2-二甲基氨基）-2-2-2-2-2-2-2-2-2-2-2-2-1-1-4-2-2-2-2-2-1-1-4-2-2-2-2-1-2-1-4-（4-2-2-2-2-2-2-2-1-2-1-2-1-2-1-2-1-2-2化合物 1 和 2 分别在斜方晶体系中结晶，分别具有 Pbca 和 P212121 空间群，晶胞参数为：a = 11.7220（12）？， b = 14.4580（13）？， c = 15.7853（12）？， b = 90o，体积 = 2675.2（4）？~3， Z = 8 for 1 和 a = 6.1146（5）？， b = 9.0567（8）？， c = 26.079（3）？， b = 90o，体积 = 1444.2（2）？~3，化合物 2 的 Z = 4。两种化合物（1 和 2）的晶体结构都由 NH 稳定???O.强分子间氢键形成C~1~1（8）基序。在化合物 1 中，分子通过三个 CH 连接???O 分子内氢键形成 S（6）基序。在化合物 2 中，分子通过 C-H 连接???N个分子间氢键表现出C_1~1（12）基序和C-H???O 分子内氢键导致 S（5）基序。将晶体学和振动数据与密度泛函理论（DFT）方法在B3LYP/6-31G（d，p）水平上的结果进行了比较。采用TD-DFT方法计算电子（紫外-可见）光谱，并与实验光谱相关联。

著录项

来源
《Journal of chemical crystallography》 |2014年第8期|421-434|共14页
作者
Rama Kant; Biswajit Maiti; Satish Kumar AwasthiAlka Agarwal;
展开▼
作者单位

Department of Medicinal Chemistry, Institute of Medical Sciences, Banaras Hindu University, Varanasi 225001, UP, India;

Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 225001, UP, India;

Chemical Biology Research Laboratory, Department of Chemistry, University of Delhi, Delhi 110007, India;

展开▼
收录信息
原文格式 PDF
正文语种英语
中图分类晶体学;
关键词
Hydrogen bonding; DFT; Graph-set motifs; (4-Acetylphenyl)amino 2; 2-dimethylpropanoate; (E)-1-(4-aminophenyl)-3-4-(dimethylamino)phenyl prop-2-en-1-one;

机译：氢键;DFT;图形集图案;（4-乙酰基苯基）氨基 2;2-二甲基丙酸酯;（E）-1-（4-氨基苯基）-3-[4-（二甲基氨基）苯基]丙-2-烯-1-酮;

相似文献

外文文献
中文文献
专利

1. Crystal structures of three 1-[4-(4-bromo-but-oxy)-phen-yl] chalcone derivatives: (E)-1-[4-(4-bromo-but-oxy)-phen-yl]-3-phenyl-prop-2-en-1-one, (E)-1-[4-(4-bromo-but-oxy)-phen-yl]-3-(4-meth-oxy-phen-yl)prop-2-en-1-one and (E)-1-[4-(4-bromo-but-oxy)-phen-yl]-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one [J] . Maragatham G., Selvarani S., Rajakumar P., Acta Crystallographica Section E: Crystallographic Communications . 2017,第8期

机译：三种1- [4-（4-溴丁氧基）-苯基]查尔酮衍生物的晶体结构：（E）-1- [4-（4-溴丁氧基）-苯基]- 3-苯基-丙-2-烯-1-酮，（E）-1- [4-（4-溴丁氧基）-苯基-基] -3-（4-甲基氧基-苯基-基）prop-2-en-1-one和（E）-1- [4-（4-溴丁氧基）-苯基-苯基] -3-（3,4-二甲基-氧基-苯基- yl）prop-2-en-1-one
2. Hydrogen Bonding Patterns and DFT Studies of (4- Acetylphenyl)amino 2,2-Dimethylpropanoate and (E)-1-(4- Aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one [J] . Rama Kant, Biswajit Maiti, Satish Kumar Awasthi, Journal of chemical crystallography . 2014,第8期

机译：（4-乙酰基苯基）氨基2,2-二甲基丙酸酯和（E）-1-（4-氨基苯基）-3- [4-（二甲基氨基）苯基] prop-2-en-1-one的氢键模式和DFT研究
3. Correction to: 1-(4-((5-chloro-4-((2-(isopropylsulfonyl) phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)-3-(2-(dimethylamino)ethyl)imidazolidin-2-one (ZX-42), a novel ALK inhibitor, induces apoptosis and protective autophagy in H2228 cells [J] . Journal of Pharmacy and Pharmacology . 2023,第5期

机译：Correction to: 1-(4-((5-chloro-4-((2-(isopropylsulfonyl) phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)-3-(2-(dimethylamino)ethyl)imidazolidin-2-one (ZX-42), a novel ALK inhibitor, induces apoptosis and protective autophagy in H2228 cells
4. THE CRYSTAL STRUCTURE OF 3-5-METHYL-1-(4-METHYLPHENYL)-1,2,3-TRIAZOL-4-YL-6-(4-METHYLPHENYL)-s-TRIAZOLO3,4-b- 1,3,4-THIADIAZOLE [C] . Heng-Shan Dong International symposium for Chinese organic chemists . 2000

机译：3- 5-甲基-1-（4-甲基苯基）-1,2,3-三唑-4-基 -6-（4-甲基苯基）-s-tri唑的晶体结构3,4-b - 1,3,4-噻二唑
5. Optimization of anaerobic degradation of 1,1,1-trichloro-2,2-di(4-chlorophenyl)ethane (DDT), 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ehtyl]benzene (DDD) and 1,1-bis-(4-chlorophenyl)-2,2-dichloroethene (DDE) in organic muck soils of Lake Apopka [D] . Gohil, Hiral 2011

机译：1,1,1-三氯-2,2-二（4-氯苯基）乙烷（DDT），1-氯-4- [2,2-二氯-1-（4-氯苯基）乙基]厌氧降解的优化阿波普卡湖有机土中的苯（DDD）和1,1-双-（4-氯苯基）-2,2-二氯乙烯（DDE）
6. Crystal structures of three 1-4-(4-bromobutoxy)phenyl chalcone derivatives: (E)-1-4-(4-bromobutoxy)phenyl-3-phenylprop-2-en-1-one (E)-1-4-(4-bromobutoxy)phenyl-3-(4-methoxyphenyl)prop-2-en-1-one and (E)-1-4-(4-bromobutoxy)phenyl-3-(34-dimethoxyphenyl)prop-2-en-1-one [O] . Gunasekaran Maragatham, Sivasamy Selvarani, Perumal Rajakumar, 2017

机译：三种1- 4-（4-溴丁氧基）苯基查耳酮衍生物的晶体结构：（E）-1- 4-（4-溴丁氧基）苯基 -3-苯基丙-2-烯-1-酮（E ）-1- 4-（4-溴丁氧基）苯基 -3-（4-甲氧基苯基）丙-2-烯-1-酮和（E）-1- 4-（4-溴丁氧基）苯基 -3 -（34-二甲氧基苯基）prop-2-en-1-one
7. The crystal structures of two chalcones: (2E)-1-(5-udchlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-ud1-one and (2E)-1-(anthracen-9-yl)-3-4-(propan-2-udyl)phenylprop-2-en-1-one [O] . Girisha M., Yathirajan H. S., Jasinski Jerry P., 2016

机译：两个查耳酮的晶体结构：（2E）-1-（5- udchlorothiophen-2-yl）-3-（2-methylphenyl）prop-2-en- ud1-one和（2E）-1-（蒽-9-基）-3- 4-（丙烷-2- udyl）phenyl prop-2-en-1-one
8. Initial Submission: Subacute Dog Study of 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro (4.5)-3-en-4-yl Ester, 2,2-dimethyl-butano*, W/tsca Health & Safety Study Cover Sheet dated 061699. [R] . 1999

机译：初始提交：亚急性狗研究3-（2,4-二氯苯基）-2-氧代-1-氧杂螺（4.5）-3-烯-4-基酯，2,2-二甲基丁醇*，W / tsca健康和安全研究封面表日期为061699。

Hydrogen Bonding Patterns and DFT Studies of (4- Acetylphenyl)amino 2,2-Dimethylpropanoate and (E)-1-(4- Aminophenyl)-3-4-(dimethylamino)phenylprop-2-en-1-one

摘要

著录项

相似文献

相关主题

期刊订阅