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September-2022
eISSN: 2349-5162
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Journal of Emerging Technologies and Innovative Research ( An International Scholarly Open Access Journal, Peer-reviewed, Refereed Journal )
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UGC Approved Journal no 63975(19)
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UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975
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JETIR2209576
Registration ID:
505785
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Title
Scaled quantum mechanical study of 2-Thiophene Carbohydrazide
Abstract
The FTIR and FT-Raman spectra of 2- Thiophene Carbohydrazide (2TCH) have been measured in the range 4000-400 cm−1 and 3500-50 cm−1, respectively. Utilising the observed FTIR and FT-Raman data, complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out by employing the B3LYP/6-311+G(d,p) method for optimized geometries. The Total Energy Distribution (TED) values obtained reflect the correctness of the vibrational assignments. The thermodynamic properties, Mulliken charges, APT charges and Natural Bond Orbitals(NBO) are also analysed.
Key Words
FTIR, FT-Raman spectra, 2- Thiophene Carbohydrazide (2TCH), Density functional theory, Total energy distribution, NBO
Cite This Article
"Scaled quantum mechanical study of 2-Thiophene Carbohydrazide", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.9, Issue 9, page no.f418-f434, September 2022, Available :http://www.jetir.org/papers/JETIR2209576.pdf
ISSN
2349-5162 | Impact Factor 7.95 Calculate by Google Scholar
An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator
Cite This Article
"Scaled quantum mechanical study of 2-Thiophene Carbohydrazide", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.9, Issue 9, page no. ppf418-f434, September 2022, Available at : http://www.jetir.org/papers/JETIR2209576.pdf
Publication Details
Published Paper ID: JETIR2209576
Registration ID: 505785
Published In: Volume 9 | Issue 9 | Year September-2022
Page No: f418-f434
Country: Coimbatore, Tamilnadu, India .
Area: Engineering
ISSN Number: 2349-5162
Publisher: IJ Publication
Published Paper URL :: https://www.jetir.org/view?paper=JETIR2209576
Published Paper PDF: https://www.jetir.org/papers/JETIR2209576
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