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

Rama Kant; Biswajit Maiti; Satish Kumar Awasthi; Alka Agarwal

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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

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

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The (4-acetylphenyl)amino 2,2-dimethylpropanoate (1) and (E)-1-(4-aminophenyl)-3-[4-(dimethylamino) phenyl]prop-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：（4-乙酰苯基）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] prop-2-en-1-one（2）通过元素分析，FT-IR，〜1HNMR，〜（13）CNMR和单晶X射线衍射技术对其进行合成和表征。化合物1和2分别在正交晶系中以Pbca和P212121空间基团结晶，具有单元单元格参数：a = 11.7220（12）？，b = 14.4580（13）？，c = 15.7853（12）？，b = 90o，体积= 2675.2（4）？〜3，Z = 8 for 1 and a = 6.1146 （5）化合物b的b，9.0567（8）δ，c = 26.079（3）δ，b = 90o，体积= 1444.2（2）δ〜3，Z = 4.两种化合物的晶体结构（1 1和2）被NH 2 O牢固的分子间氢键形成C〜1〜1（8）基团所稳定。在化合物1中，分子通过三个C-H10O分子内H键形成的S（6）基序连接。在化合物2中，分子通过显示C_1〜1（12）基序的C-H 18 N分子间H键和导致S（5）基序的C-H 12 O分子内H键连接。在B3LYP / 6-31G（d，p）水平上，将晶体学和振动数据与密度泛函理论（DFT）方法的结果进行了比较。电子（UV-vis）光谱是使用TD-DFT方法计算的，并与实验光谱相关。

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来源
《Journal of chemical crystallography》 |2014年第8期|共14页
作者
Rama Kant; Biswajit Maiti; Satish Kumar Awasthi; Alka Agarwal;
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正文语种 eng
中图分类晶体学;
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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;图形组;（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] prop-2-en- 1个;

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1. 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
2. Molecular structure, second- and third-order nonlinear optical properties and DFT studies of a novel non-centrosymmetric chalcone derivative: (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl)methylene]amino}phenyl)prop-2-en-1-one [J] . Maidur Shivaraj R., Patil Parutagouda Shankaragouda, Ekbote Anusha, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2017,第期

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4. Synthesis and Characterization of Polyimides from Bis(3-aminophenyl)-4-(1- adamantyl) Phenoxy Phenyl-phosphine Oxide (mDAATPPO) [C] . S. M. Kwak, J. H. Kim, Y. U. Bae PMSE Symposia . 2005

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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

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