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DC Field | Value | Language |
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dc.contributor.author | Biswal, Himansu Sekhar | - |
dc.date.accessioned | 2024-12-02T09:23:41Z | - |
dc.date.available | 2024-12-02T09:23:41Z | - |
dc.date.issued | 2013-11-06 | - |
dc.identifier.citation | Biswal, H. S., Bhattacharyya, S., & Wategaonkar, S. (2013). Molecular-level understanding of ground- and excited-state O-H...O hydrogen bonding involving the tyrosine side chain: a combined high-resolution laser spectroscopy and quantum chemistry study. Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 14(18), 4165–4176. | en_US |
dc.identifier.uri | https://doi.org/10.1002/cphc.201300670 | - |
dc.identifier.uri | http://idr.niser.ac.in:8080/jspui/handle/123456789/1043 | - |
dc.description.abstract | The present study combines both laser spectroscopy and abinitio calculations to investigate the intermolecular O H···O hy-drogen bonding of complexes of the tyrosine side chainmodel chromophore compounds phenol (PH) andpara-cresol(pCR) with H2O, MeOH, PH andpCR in the ground (S0) state aswell as in the electronic excited (S1) state. All the experimentaland computational findings suggest that the H-bond strengthincreases in the S1state and irrespective of the hydrogen bondacceptor used, the dispersion energy contribution to the totalinteraction energy is about 10–15% higher in the S1state com-pared to that in the S0state. The alkyl-substituted (methyl;+Ieffect) H-bond acceptor forms a significantly stronger H bondboth in the S0and the S1state compared to H2O, whereas thearyl-substituted (phenyl; R effect) H-bond donor showsa minute change in energy compared to H2O. The theoreticalstudy emphasizes the significant role of the dispersive interac-tions in the case of thepCR and PH dimers, in particular theC H···O and the C H···pinteractions between the donor andacceptor subunits in controlling the structure and the energet-ics of the aromatic dimers. The aromatic dimers do not followthe acid–base formalism, which states that the stronger thebase, the more red-shifted is the X H stretching frequency,and consequently the stronger is the H-bond strength. This isdue to the significant contribution of the dispersion interactionto the total binding energy of these compounds | en_US |
dc.language.iso | en | en_US |
dc.publisher | ChemPhysChem | en_US |
dc.title | Molecular-Level Understanding of Ground- and Excited-State O-H⋅⋅⋅O Hydrogen Bonding Involving the Tyrosine Side Chain: A Combined High-Resolution Laser Spectroscopy and Quantum Chemistry Study | en_US |
dc.type | Article | en_US |
Appears in Collections: | Journal Papers |
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