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International Journal for Research Trends and Innovation
International Peer Reviewed & Refereed Journals, Open Access Journal
ISSN Approved Journal No: 2456-3315 | Impact factor: 8.14 | ESTD Year: 2016
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Volume 8 | Issue 9
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Impact Factor : 8.14
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| Paper Title: | Experimental and DFT analysis of N-H∙∙∙O bonding in α-Methyl-L-Phenylalanine zwitterionic dimer |
| Authors Name: | Shashikala Yalagi |
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IJRTI_185250
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| Published Paper Id: | IJRTI2301055 |
| Published In: | Volume 8 Issue 1, January-2023 |
| DOI: | |
| Abstract: | The vibrational spectra for α-methyl-L-phenylalanine have been measured (IR absorption: 4000 – 400 cm-1/Raman spectra: 4000 – 200 cm-1). Characteristic vibrational modes of −NH3+ and −CO2¯ groups across the 3700 – 1400 cm-1 are all identified to have originated in inter-molecular hydrogen bonding involving these functional groups. A zwitterionic dimer is modeled in water medium with SCRF-SMD method at B3LYP/6-311++G(d,p) level associated with the −N−H···O interaction. Of the several possible monomer and dimer conformational structures, the most stable dimer constructed of two zwitterion monomer units has produced vibrational modes due to the −NH3+ and −CO2¯ involved in the −N−H···O bonding in fair agreement with the observed broad but composite IR modal features near the 3500 – 2000 cm-1. Natural bond orbital analysis has been carried out to understand electronic characterization of the −N−H···O bonding. |
| Keywords: | α-methyl-L-phenylalanine; IR; Raman; DFT; N-H···O bonding |
| Cite Article: | "Experimental and DFT analysis of N-H∙∙∙O bonding in α-Methyl-L-Phenylalanine zwitterionic dimer", International Journal of Science & Engineering Development Research (www.ijrti.org), ISSN:2455-2631, Vol.8, Issue 1, page no.357 - 365, January-2023, Available :http://www.ijrti.org/papers/IJRTI2301055.pdf |
| Downloads: | 000209 |
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2456-3315 | IMPACT FACTOR: 8.14 Calculated By Google Scholar| ESTD YEAR: 2016 An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 8.14 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: IJRTI2301055
Registration ID:185250
Published In: Volume 8 Issue 1, January-2023
DOI (Digital Object Identifier):
Page No: 357 - 365 Country: -, -, - Research Area: Other Publisher : IJ Publication Published Paper URL : https://www.ijrti.org/viewpaperforall?paper=IJRTI2301055 Published Paper PDF: https://www.ijrti.org/papers/IJRTI2301055 |
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ISSN: 2456-3315
Impact Factor: 8.14 and ISSN APPROVED
Journal Starting Year (ESTD) : 2016
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