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

被引：0
作者：
Zhang Rui-Zhou [1 ,2 ]
Li Xiao-Hong [1 ,2 ]
Zhang Xian-Zhou [3 ]
机构：
[1] Henan Univ Sci & Technol, Coll Phys & Engn, Luoyang 471003, Peoples R China
[2] Henan Univ Sci & Technol, Luoyang Key Lab Photoelect Funct Mat, Luoyang 471003, Peoples R China
[3] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2012年 / 31卷 / 10期
基金：
中国国家自然科学基金;
关键词：
2-dicyanovinyl-5-(4-ethoxyphenyl)thiophene; vibrational spectra; HF ab initio calculation; DFT; NMR analysis; MOLECULAR-STRUCTURE; FORCE-FIELDS; RAMAN; ENERGY; TAUTOMERISM; SPECTRA; CHARGES; IR;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4-ethoxyphenyl)thiophene (C16H12N2OS) 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 C-13 and H-1 NMR analyses also shows good agreement with the experimental observations.
引用
收藏
页码：1395 / 1408
页数：14
相关论文
共 50 条
[31]   Vibrational spectroscopic investigation (FT-IR and FT-Raman) using ab initio (HF) and DFT (B3LYP) calculations of 3-ethoxymethyl-1,4-dihydroquinolin-4-one [J].
Al-Otaibi, Jamelah S. ;
Ai-Wabli, Reem I. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 137 :7-15
[32]   Normal coordinate analysis, molecular structure, vibrational, electronic spectra and NMR investigation of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione by ab initio HF and DFT method [J].
Bahgat, Khaled ;
Fraihat, Safwan .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 135 :1145-1155
[33]   Molecular structure, NMR and vibrational spectral analysis of 2,4-difluorophenol by ab initio HF and density functional theory [J].
Subramanian, M. K. ;
Anbarasan, P. M. ;
Manimegalai, S. .
JOURNAL OF RAMAN SPECTROSCOPY, 2009, 40 (11) :1657-1663
[34]   Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations [J].
Tanak, Hasan ;
Toy, Mehmet .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2016, 152 :525-529
[35]   Vibrational spectroscopic (FTIR and FTRaman) investigation using ab initio (HF) and DFT (LSDA and B3LYP) analysis on the structure of Toluic acid [J].
Babu, P. David Suresh ;
Periandy, S. ;
Ramalingam, S. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 78 (04) :1321-1328
[36]   Structural, vibrational, electronic, NMR, NLO and reactivity analyses of (3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one (OPEDI) by ab initio HF and DFT calculations [J].
Sridevi, C. ;
Velraj, G. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 107 :334-346
[37]   FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations [J].
Prabhu, T. ;
Periandy, S. ;
Ramalingam, S. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 79 (05) :948-955
[38]   The vibrational spectra, assignments and ab initio/DFT analysis for 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates [J].
Doddamani, S. B. ;
Ramoji, Anuradha ;
Yenagi, Jayashree ;
Tonannavar, J. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2007, 67 (01) :150-159
[39]   Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2,4,6-trinitrophenol [J].
Li Xiao-Hong ;
Zhang Xian-Zhou .
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 963 (01) :34-39
[40]   Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl)acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT calculations [J].
Lukose, Jilu ;
Panicker, C. Yohannan ;
Nayak, Prakash S. ;
Narayana, B. ;
Sarojini, B. K. ;
Van Alsenoy, C. ;
Al-Saadi, Abdulaziz A. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 135 :608-616
12345