scholarly journals Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations

2018 ◽  
Vol 212 ◽  
pp. 331-344 ◽  
Author(s):  
Radek Pohl ◽  
Ondřej Socha ◽  
Petr Slavíček ◽  
Michal Šála ◽  
Paul Hodgkinson ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Proton Transfer ◽  
Base Pair ◽  
Quantum Effects ◽  
Isotope Shifts ◽  
Unique Possibility ◽  
Nuclear Quantum Effects ◽  
Hydrogen Bonded

NMR isotope shifts provide a unique possibility to study the nuclear quantum effects of hydrogen-bonded nucleobases.

scholarly journals Significance of nuclear quantum effects in hydrogen bonded molecular chains

2021 ◽  
Author(s):  
Ales Cahlik ◽  
Jack Hellerstedt ◽  
Jesus Mendieta-Moreno ◽  
Martin Švec ◽  
Vijai Santhini ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Mechanical Stability ◽  
Dominant Role ◽  
Zero Point ◽  
Quantum Effects ◽  
Molecular Networks ◽  
Hydrogen Bonded Systems ◽  
Low Dimensional ◽  
Nuclear Quantum Effects ◽  
Hydrogen Bonded

Abstract In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the influence of nuclear quantum effects on the strength of hydrogen bonds with resulting structural and electronic implications remains elusive, leaving opportunities for deeper understanding to harness their fascinating properties. We studied hydrogen-bonded one-dimensional quinonediimine molecular networks which may adopt two isomeric electronic configurations via proton transfer. Herein, we demonstrate that concerted proton transfer promotes a delocalization of π-electrons along the molecular chain, which enhances the cohesive energy between molecular units, increasing the mechanical stability of the chain and giving rise to new electronic in-gap states localized at the ends. These findings demonstrate the identification of a new class of isomeric hydrogen bonded molecular systems where nuclear quantum effects play a dominant role in establishing their chemical and physical properties. We anticipate that this work will open new research directions towards the control of mechanical and electronic properties of low-dimensional molecular materials via concerted proton tunneling.

scholarly journals Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains

ACS Nano ◽  
2021 ◽  
Author(s):  
Aleš Cahlík ◽  
Jack Hellerstedt ◽  
Jesús I. Mendieta-Moreno ◽  
Martin Švec ◽  
Vijai M. Santhini ◽  
...  
Keyword(s):  
Quantum Effects ◽  
Nuclear Quantum Effects ◽  
Hydrogen Bonded

scholarly journals Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects

2017 ◽  
Vol 19 (4) ◽  
pp. 2623-2635 ◽  
Author(s):  
Christof Drechsel-Grau ◽  
Dominik Marx
Keyword(s):  
Low Temperature ◽  
Proton Transfer ◽  
Temperature Dependence ◽  
Quantum Effects ◽  
Local Environments ◽  
Nuclear Quantum Effects

Ordinary ice at low temperature: what about collective nuclear quantum effects in its chiral six rings?

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