X-ray diffraction and theoretical approach to the molecular structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

Yilmaz B.; Sara?o?lu H.; ?ali?kan N.; Yilmaz I.; Cukurovali A.

首页> 外文期刊>Journal of chemical crystallography >X-ray diffraction and theoretical approach to the molecular structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

【24h】

X-ray diffraction and theoretical approach to the molecular structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

机译：X射线衍射和（E）-2-（2-（1,3-二氧代异吲哚-2-基）-1-（3-苯基-3-甲基环丁基）亚乙基）肼甲酰胺分子结构的理论方法

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 title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin- 2-yl)-1-(3-phenyl-3- methylcyclobutyl) ethylidene) hydrazine carboxamide (C _(22)H _(22)N _4O _3), was synthesized and characterized by IR spectroscopy and single-cyrstal X-ray diffraction. The compound cyrstallizes in the triclinic space group P-1. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d) and B3LYP/6- 31G(d) methods. Molecular electrostatic potential of the compound was also performed by the theoretical method.

机译：标题分子（I），（E）-2-（2-（1,3-二氧代异吲哚啉-2-基）-1-（3-苯基-3-甲基环丁基）亚乙基）肼甲酰胺（C _（22）H合成了_（22）N _4O _3），并通过红外光谱和单晶胞X射线衍射对其进行了表征。该化合物在三斜空间群P-1中结晶。此外，使用HF / 6-31G（d）和B3LYP / 6-31G（d）方法计算了基态标题化合物的分子几何结构，振动频率和前沿分子轨道分析。该化合物的分子静电势也通过理论方法进行。

著录项

来源
《Journal of chemical crystallography》 |2012年第8期|共8页
作者
Yilmaz B.; Sara?o?lu H.; ?ali?kan N.; Yilmaz I.; Cukurovali A.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
B3LYP; DFT and HF calculation; IR spectrum; X-ray structure determination;

机译：B3LYP;DFT和HF计算;IR光谱;X射线结构确定;

相似文献

外文文献
中文文献
专利

1. X-ray diffraction and theoretical approach to the molecular structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide [J] . Yilmaz B., Sara?o?lu H., ?ali?kan N., Journal of chemical crystallography . 2012,第8期

机译：X射线衍射和（E）-2-（2-（1,3-二氧代异吲哚-2-基）-1-（3-苯基-3-甲基环丁基）亚乙基）肼甲酰胺分子结构的理论方法
2. X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide [J] . Betül Yılmaz, Hanife Saraçoğlu, Nezihe Çalışkan, Journal of Chemical Crystallography . 2012,第8期

机译：（E）-2-（2-（2-（1,3-二氧代异吲哚-2--2-基）-1-（3-苯基-3-甲基环丁基）亚乙基）肼甲酰胺的分子结构的X射线衍射和理论方法
3. FT-IR, FT-Raman, UV, NMR spectra and molecular structure investigation of (E)-2-(3-chloropyrazin-2-yl)-1-(3-ethyl-2, 6-diphenyl piperidin-4-ylidene) hydrazine: A combined experimental and theoretical study [J] . Alphonsa A. Therasa, Loganathan C., Anand S. Athavan Alias, Journal of Molecular Structure . 2015,第Null期

机译：（E）-2-（3-氯吡嗪-2-基）-1-（3-乙基-2,6-二苯基哌啶-4-亚烷基）的FT-IR，FT-Raman，UV，NMR光谱和分子结构研究）肼：结合实验和理论研究
4. Use of 1-(4-dimethylaminobenzylidene)-2-(2-hydroxybenzylidene) hydrazine as Inhibitor for the corrosion of XC38 steel in hydrochloric acid [C] . Fellah Amel, Benmansour Yamina, Harek Yahia, European Corrosion Congress . 2017

机译：使用1-（4-二甲基氨基苄基）-2-（2-羟基苄基）肼作为盐酸中XC38钢腐蚀的抑制剂
5. In vivo molecular imaging probes for Alzheimer's disease: Molecular requirements for binding of 2-[1-(6-dialkylamino-2-naphthyl)ethylidene]malononitrile molecular imaging probes to beta-amyloid fibrils and senile plaques. [D] . Agdeppa, Eric Dustin. 2002

机译：阿尔茨海默氏病的体内分子成像探针：2- [1-（6-二烷基氨基-2-萘基）亚乙基]丙二腈分子成像探针与β-淀粉样蛋白原纤维和老年斑结合的分子要求。
6. Crystal structures of salen-type ligands 2-(1E)-({1-(3-chlorophenyl)-2-(E)-(2-hydroxybenzylidene)aminopropyl}imino)methylphenol and 2-(1E)-({1-(4-chlorophenyl)-2-(E)-(2-hydroxybenzylidene)aminopropyl}imino)methylphenol [O] . A. Gayathri, K. Rajeswari, T. Vidhyasagar, 2017

机译：萨伦型配体2-（（1E）-（{1-（3-氯苯基）-2-（E）-（2-羟基亚苄基）氨基丙基}亚氨基）甲基苯酚和2-（ 1E）-（{1-（4-氯苯基）-2-（E）-（2-羟基亚苄基）氨基丙基}亚氨基）甲基苯酚
7. Synthesis and X-Ray Structure of (1Z,2Z)-1,2-Bis(2-(phenylsulfonyl)-1-(4-tolyl)ethylidene)hydrazine [O] . Hatem A. Abdel-Aziz, Hazem A. Ghabbour, Khalid A. Al-Rashood, 2014

机译：（1Z，2Z）-1,2-双（2-（苯基磺酰基）-1-（4-甲苯基）乙基）肼的合成和X射线结构
8. Rearrangement of Closo-3,3-(PPh3)2-3-H-1-(R)-3,1,2-IrC2B9H10 to Closo-2,2-(PPh3)2-H-8-(R)-2,1,8-IrC2B9H10. Synthesis and X-Ray Structure of Closo-2,2-(PPh3)2-2-H-8-(C6H5)-2,1,8-IrC2B9H10. [R] . Doi, J. A., Mizusawa, E. A., Knobler, C. B., 1983

机译：Closo-3,3-（pph3）2-3-H-1-（R）-3,1,2-IrC2B9H10重排为Closo-2,2-（pph3）2-H-8-（R） - 2,1,8-IrC2B9H10。 Closo-2,2-（pph 3）2-2-H-8-（C 6 H 5）-2,1,8-IrC 2 B 9 H 10的合成和X射线结构。

X-ray diffraction and theoretical approach to the molecular structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

摘要

著录项

相似文献

相关主题

期刊订阅