Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations
نویسندگان
چکیده
Glycine in its neutral form can exist the gas phase while zwitterion is more stable water solution, but how many waters are actually necessary to stabilize zwitterionic structure phase? Are intramolecular isotropic spin coupling constants sensitive enough accuse change environment? or conformer observed? These and related questions have been investigated by a computational study at level of density functional theory employing B3LYP 6-31++G**-J basis set. We found that least two molecules explicitly accounted for super-molecule both conformers glycine within polarizable continuum model. At half SSCCs very changes environment four them differ significantly between Neutral Zwitterion conformation.
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ژورنال
عنوان ژورنال: Sci
سال: 2021
ISSN: ['2413-4155']
DOI: https://doi.org/10.3390/sci3040041