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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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Published Paper Id: IJRTI2301055
Published In: Volume 8 Issue 1, January-2023
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
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ISSN: 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
Publication Details: Published Paper ID: IJRTI2301055
Registration ID:185250
Published In: Volume 8 Issue 1, January-2023
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Page No: 357 - 365
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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
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