DFT studies of NH---Cl hydrogen bond of amino acid hydrochloride salts in ion channels.
Quantum chemical calculations were made, to study NH---Cl hydrogen bonds of two amino acid hydrochloride salts called alanine and threonine. The Nuclear Magnetic Resonance and Nuclear Quadrupole Resonance parameters for nitrogen and chlorine were calculated via four functionals such as, B3LYP, M062X...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Slovenian Chemical Society
2016-05-01
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| Series: | Acta Chimica Slovenica |
| Subjects: | |
| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/1927 |