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INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT International Peer Reviewed & Refereed Journals, Open Access Journal ISSN Approved Journal No: 2456-4184 | Impact factor: 8.76 | ESTD Year: 2016 Scholarly open access journals, Peer-reviewed, and Refereed Journals, Impact factor 8.76 (Calculate by google scholar and Semantic Scholar | AI-Powered Research Tool) , Multidisciplinary, Monthly, Indexing in all major database & Metadata, Citation Generator, Digital Object Identifier(DOI) |
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| Paper Title: | Investigation on quantum chemical calculations and docking of organic 2-Pyridinecarbaldehyde oxime |
| Authors Name: | Dr,M.Govindarajan |
| Download E-Certificate: | Download |
| Author Reg. ID: |
IJNRD_184047
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| Published Paper Id: | IJNRD2211225 |
| Published In: | Volume 7 Issue 11, November-2022 |
| DOI: | http://doi.one/10.1729/Journal.32231 |
| Abstract: | Abstract In this work, the 2-pyridincarbaldehyde molecule structure is studied with various spectra. All parameters in geometrical way can be studied. One of method, the molecule most potential scan geometrical view is analyzed. Here, the comparison of the mentioned experimental and calculated results by Gaussian 09W was studied. The two main spectra infra-red and Raman were recorded in the spectrometer. The geometrical point of view of the molecule and vibrational wavenumbers on the basis of the lower order ground state were estimated by using the Hartree-Fock and density functional theory methods most appropriate basis set. The differences between the experimental and calculated wavenumber values are very little. The main consider on the electronic properties was executed. The second main consideration is molecular electrostatic potential and thermodynamic attributes of the molecular view were performed. The molecular docking activity is usable in target amino acids and the analysis is for both anticipating and studying the molecular spectral mechanisms of ligand identification. Atomic charges of 2PYCAE were computed and compared with the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer or its delocalization due to the intramolecular interaction among bonds. |
| Keywords: | Molecular geometry; 2PYROXE; HF and DFT calculations; Docking |
| Cite Article: | "Investigation on quantum chemical calculations and docking of organic 2-Pyridinecarbaldehyde oxime", International Journal of Novel Research and Development (www.ijnrd.org), ISSN:2456-4184, Vol.7, Issue 11, page no.c179-c203, November-2022, Available :http://www.ijnrd.org/papers/IJNRD2211225.pdf |
| Downloads: | 000118750 |
| ISSN: |
2456-4184 | IMPACT FACTOR: 8.76 Calculated By Google Scholar| ESTD YEAR: 2016 An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 8.76 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator |
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Published Paper ID:IJNRD2211225 Registration ID: 184047 Published In: Volume 7 Issue 11, November-2022 DOI (Digital Object Identifier): http://doi.one/10.1729/Journal.32231 Page No: c179-c203 Country: karaikal, Pondicherry, India Research Area: Biological Science Publisher : IJ Publication Published Paper URL : https://www.ijnrd.org/viewpaperforall?paper=IJNRD2211225 Published Paper PDF: https://www.ijnrd.org/papers/IJNRD2211225 |
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ISSN: 2456-4184
Impact Factor: 8.76 and ISSN APPROVED
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