Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations
Glycine in its neutral form can exist in the gas phase while its zwitterion form is more stable in water solution, but how many waters are actually necessary to stabilize the zwitterionic structure in the gas phase? Are the intramolecular isotropic spin spin coupling constants sensitive enough to ac...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-11-01
|
| Series: | Sci |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2413-4155/3/4/41 |
| _version_ | 1827669790573985792 |
|---|---|
| author | Maria Cristina Caputo Patricio Federico Provasi |
| author_facet | Maria Cristina Caputo Patricio Federico Provasi |
| author_sort | Maria Cristina Caputo |
| collection | DOAJ |
| description | Glycine in its neutral form can exist in the gas phase while its zwitterion form is more stable in water solution, but how many waters are actually necessary to stabilize the zwitterionic structure in the gas phase? Are the intramolecular isotropic spin spin coupling constants sensitive enough to accuse the change in the environment? or the conformer observed? These and related questions have been investigated by a computational study at the level of density functional theory employing the B3LYP functional and the 6-31++G**-J basis set. We found that at least two water molecules explicitly accounted for in the super-molecule structure are necessary to stabilize both conformers of glycine within a water polarizable continuum model. At least half of the SSCCs of both conformers are very stable to changes in the environment and at least four of them differ significantly between Neutral and Zwitterion conformation. |
| first_indexed | 2024-03-10T03:11:03Z |
| format | Article |
| id | doaj.art-da542532c9584dc79021b1acb53dcfca |
| institution | Directory Open Access Journal |
| issn | 2413-4155 |
| language | English |
| last_indexed | 2024-03-10T03:11:03Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Sci |
| spelling | doaj.art-da542532c9584dc79021b1acb53dcfca2023-11-23T10:27:22ZengMDPI AGSci2413-41552021-11-01344110.3390/sci3040041Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants CalculationsMaria Cristina Caputo0Patricio Federico Provasi1Departamento de Física, Universidad de Buenos Aires, Instituto de Física de de Buenos Aires (IFIBA)—Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Buenos Aires C1053ABH, ArgentinaDepartment of Physics, University of Northeastern, Instituto de Modelado e Innovación Tecnológica (IMIT)—Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Corrientes CP W 3404 AAS, ArgentinaGlycine in its neutral form can exist in the gas phase while its zwitterion form is more stable in water solution, but how many waters are actually necessary to stabilize the zwitterionic structure in the gas phase? Are the intramolecular isotropic spin spin coupling constants sensitive enough to accuse the change in the environment? or the conformer observed? These and related questions have been investigated by a computational study at the level of density functional theory employing the B3LYP functional and the 6-31++G**-J basis set. We found that at least two water molecules explicitly accounted for in the super-molecule structure are necessary to stabilize both conformers of glycine within a water polarizable continuum model. At least half of the SSCCs of both conformers are very stable to changes in the environment and at least four of them differ significantly between Neutral and Zwitterion conformation.https://www.mdpi.com/2413-4155/3/4/41glycinemicrosolvationenergyNMRSSCC |
| spellingShingle | Maria Cristina Caputo Patricio Federico Provasi Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations Sci glycine microsolvation energy NMR SSCC |
| title | Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations |
| title_full | Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations |
| title_fullStr | Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations |
| title_full_unstemmed | Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations |
| title_short | Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations |
| title_sort | theoretical investigation of glycine micro solvated energy and nmr spin spin coupling constants calculations |
| topic | glycine microsolvation energy NMR SSCC |
| url | https://www.mdpi.com/2413-4155/3/4/41 |
| work_keys_str_mv | AT mariacristinacaputo theoreticalinvestigationofglycinemicrosolvatedenergyandnmrspinspincouplingconstantscalculations AT patriciofedericoprovasi theoreticalinvestigationofglycinemicrosolvatedenergyandnmrspinspincouplingconstantscalculations |