Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 139, Issue 7, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-020-02631-x
Keywords
Histidine; Hydrogen bonding; Local vibrational mode analysis; NBO analysis; QTAIM analysis; DLPNO-CCSD(T)
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Funding
- National Science Foundation [CHE 1464906]
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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 center dot center dot center dot N-alpha bond type is a major factor.
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