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Quantitative assess...
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine
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- Yannacone, Seth F. (författare)
- Southern Methodist Univ, Dept Chem, Computat & Theoret Chem Grp CATCO, 3215 Daniel Ave, Dallas, TX 75275 USA
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- Sethio, Daniel (författare)
- Uppsala universitet,Organisk kemi
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- Kraka, Elfi (författare)
- Southern Methodist Univ, Dept Chem, Computat & Theoret Chem Grp CATCO, 3215 Daniel Ave, Dallas, TX 75275 USA
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(creator_code:org_t)
- 2020-06-27
- 2020
- Engelska.
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Ingår i: Theoretical Chemistry accounts. - : Springer Science and Business Media LLC. - 1432-881X .- 1432-2234. ; 139:7
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Experimentalists recently characterized the difficulty in isolating gaseous histidine in its neutral form. To understand the factors which stabilize neutral histidine, the intrinsic nature of the intramolecular hydrogen bonding networks in the four most stable histidine conformers was investigated via density functional theory combined with the local vibrational mode analysis originally introduced by Konkoli and Cremer, quantum theory of atoms in molecules, non-covalent interaction analysis, and natural bond orbital population analysis. Our results show a positive correlation between intramolecular hydrogen bond strength and structural stability, where the presence of the O−H⋯Nα bond type is a major factor.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Histidine
- Hydrogen bonding
- Local vibrational mode analysis
- NBO analysis
- QTAIM analysis
- DLPNO-CCSD(T)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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