期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab initio HF and DFT Calculations 被引量：1

NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab initio HF and DFT Calculations
下载PDF
导出
摘要 Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations. Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations.
作者 张瑞州 李小红 张现周
机构地区 College of Physics and Engineering Luoyang Key Laboratory of Photoelectric Functional Materials College of Physics and Information Engineering
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第10期1395-1408,共14页 结构化学（英文）
基金 Supported by the National Natural Science Foundation of China (No. 10774039) the key project of Henan Educational Committee (No. 12A140004) Henan University of Science and Technology for Young Scholars (No. 2009QN0032)
关键词 2-dicyanovinyl-5-（4-ethoxyphenyl）thiophene vibrational spectra 2-dicyanovinyl-5-（4-ethoxyphenyl）thiophene, vibrational spectra,
分类号 O626.12 [理学—有机化学]
  • 相关文献

参考文献53

  • 1Batista, R. M. F.; Costa, S. P. G.; Bclsley, M.; Raposo, M. M, M. Synthesis and optical properties of novel, thermally stable phenanthrolines bearing an arylthienyl-imidazo conjugation pathway. Dyes Pigm. 2009, 80, 329-336,.
  • 2Molvi, K. I.; Vasu, K. K.; Ycrande, S. G.; Sudarsanam, V.; Haque, N. Syntheses of new tetrasubstitutcd thiophenes as novel anti-inflammatory agents. Eur. J. Med. Chem. 2007, 42, 1049-1058.
  • 3Sathcesha, N. R.; Kalluraya, B.; Lingappa, B.; Shenoy, S.; Puranic, V. G. Convenient access to 1,3,4-trisubstituted pyrazolcs carrying 5-nitrothiophcne moiety via 1,3-dipolar cycloaddition of sydnoncs with acetylcnic ketones and their antimicrobial evaluation. Eur. J. Med. Chem. 2008.43, 1715-1720.
  • 4Asthalatha, B. V.; Narayana, B.; Vijaya, R. K. K.; Suchetha, K. N. Synthesis of some new bioactive 3-amino-2-mercapto-5,6,7,8-tetrahydro[l]benzothicno[2,3-rf]pyrimidin-4(3//)-onc derivatives. Eur. J. Med. Chem. 2007, 42, 719-728.
  • 5Polivka, Z.; Holubek, J.; Svatek, E.; Metys, J.; Protiva, M. Potential hypnotics and anxiolytics: synthesis of2-bromo-4-(2-chlorophenyl)-9-[4-(2-methoxyethyl)piperazino]-6//-thieno[3,2,4-triazolo[4,3-fl]-l,4-diazcpine and of some related compounds. Collect. Czech. Chem. Commun. 1984, 49, 621-623.
  • 6Noguchi, H.; Kitazumi, K.; Mori, M.; Shiba, T. Elcctrocncephalographic properties of zaleplon, a non-benzodiazepine scdativc/hypnotic, in rats. J. Pharm. Sci. 2004, 94, 246-251.
  • 7Herbivo, C.; Cornel, A.; Kirsch, G.; Mauricio, A.; Fonseca, C.; Belsley, M.; Manuela, R. M. M. Synthesis and characterization of novel, thermally stable 2-aryl-5-dicyanovinylthiophencs and 5-aryl-5'-dicyanovinyl-2,2'-bithiophcnes as potentially promising non-linear optical materials. Dyes Pigm. 2010, 86,217-226.
  • 8Zhcngyu, Z.; Dongmci, D. Calculation of the energy of activation in the electron transfer reaction not involving the bond rupture at the electrodes. J. Mol. Struct. (Theochem.) 2000, 505, 247-255.
  • 9Zhcngyu, Z.; Aiping, F.; Dongmei, D. Studies on density functional theory for the clectron-transfcr reaction mechanism between M-C6H6 and M+-C6H6 complexes in the gas phase. Int. J. Quant. Chem. 2000, 78, 186-194.
  • 10Jensen, F. Introduction to Computational Chemistry, Wiley, New York 1999.

同被引文献46

  • 1ZESLAWSKA E, OLEKSYN B J, KOROHODA M J, et al. The Crystal and Molecular Structure of 1-methyl-4-(p- methylbenzylidene)-2-methylseleno-5-imidazolinone [ J]. Polish Journal of Chemistry, 2000, 74: 751-757.
  • 2BROWN M L, BROWN G B, BROUILLETTE W J. Ef- fects of log P and Phenyl Ring Conformation on the Bind- ing of 5-phenylhydantoins to the Voltage-dependent Sodium Channel[J]. Journal of Medicinal Chemistry, t997, 40(4): 602-607.
  • 3WONG M G, DEFINA J A, ANDREWS P R. Conforma- tiona] Analysis of Clinically Active. Anticonvulsant Drugs[J]. Journal of Medicinal Chemistry, 1986, 29(4): 562-572.
  • 4RODRIGUES N R, DUNHAM I, YU C Y, et al. Molecular Characterization of the HLA-linked Steroid 21-hydroxy- lase B Gene from an Individual with Congenital Adrenal Hyperplasia[J]. Embo Journal, 1987, 6(6): 1653-1661.
  • 5LI X H, TANG Z X, ZHANG X Z. Molecular Structure, IR Spectra of 2-mercaptobenzothiazole and 2-mercapto- benzoxazole by Density Functional Theory and Ab Initio Hartree- Foek Calculations[J]. Spectrochimica Aeta Part A, 2009, 74(1): 168-173.
  • 6LI X H, ZHANG X Z. The Spectroscopic, NMR Anal- ysis of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene by Density Functional Method[J]. Spectrochimica Acta Part A, 2013, 105: 280-287.
  • 7LI X H, LIU X R, ZHANG X Z. Molecular Structure and Vibrational Spectra of Three Substituted 4-thioflavones by Density Functional Theory and Ab Initio Hartree - Fock Calculations[J]. Spectrochimica Acta Part A, 2011, 78: 528-536.
  • 8GUNASEKARAN S, SHANKARI G, PONNUSAMY S. Vibrational Spectral Investigation on Xanthine and Its Derivatives--Theophylline, Caffeine and Theobromine[J]. Spectrochimica Aeta Part A, 2005, 61:117-127.
  • 9GUNASEKARAN S, KUMAR R T, PONNUSAMY S. Vi- brational Spectra and Normal Coordinate Analysis of Di- azepam, Phenytoin and Phenobarbitone[J]. Spectrochimi- ca Acta Part A, 2006, 65(5): 1041-1052.
  • 10KORTH H G, DE HEER M I, MULDER P. A DFT Study on Intramolecular Hydrogen Bonding in 2-Substituted Phenols: Conformations, Enthalpies, and Correlation with Solute Parameters[J]. Journal of Physical Chemistry, 2002, 106(37): 8779-8789.

引证文献1

二级引证文献1

Chinese Journal of Structural Chemistry
2012年 第10期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部