Computational Studies of Protonated β-d-Galactose and Its Hydrated Complex: Structures, Interactions, Proton Transfer Dynamics, and Spectroscopy

2012 ◽  
Vol 116 (16) ◽  
pp. 4851-4859 ◽  
Author(s):  
Hong-bin Xie ◽  
Lin Jin ◽  
Svemir Rudić ◽  
John P. Simons ◽  
R. Benny Gerber
Keyword(s):  
Proton Transfer ◽  
Computational Studies ◽  
Complex Structures ◽  
Hydrated Complex

Molecular dissociation and proton transfer in aqueous methane solution under electric field.

2021 ◽  
Author(s):  
Giuseppe Cassone ◽  
Jiri Sponer ◽  
Franz Saija
Keyword(s):  
Solar System ◽  
Electric Field ◽  
Proton Transfer ◽  
Computational Studies ◽  
Molecular Dissociation ◽  
The Subject

Methane-water mixtures are ubiquitous in our Solar System and they have been the subject of a wide variety of experimental, theoretical, and computational studies aimed at understanding their behaviour under...

Computational studies on electron and proton transfer in phenol-imidazole-base triads

2009 ◽  
pp. NA-NA
Author(s):  
Shihai Yan ◽  
Sunwoo Kang ◽  
Tomoyuki Hayashi ◽  
Shaul Mukamel ◽  
Jin Yong Lee
Keyword(s):  
Proton Transfer ◽  
Computational Studies

scholarly journals Experimental and Computational Studies of Hydrogen Bonding and Proton Transfer to [Cp*Fe(dppe)H]

2004 ◽  
Vol 11 (3) ◽  
pp. 873-888 ◽  
Author(s):  
Natalia V. Belkova ◽  
Edmond Collange ◽  
Pavel Dub ◽  
Lina M. Epstein ◽  
Dmitrii A. Lemenovskii ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Computational Studies

scholarly journals Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study

2017 ◽  
Vol 8 (3) ◽  
pp. 2086-2090 ◽  
Author(s):  
Heyang Lin ◽  
Xueping Chang ◽  
Dongpeng Yan ◽  
Wei-Hai Fang ◽  
Ganglong Cui
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Theoretical Study ◽  
Intramolecular Proton Transfer ◽  
Computational Studies ◽  
Two Component

The formation of two-component molecular cocrystals can lead to the tunable excited state intramolecular proton transfer (ESIPT) process and emission, as first confirmed by both experimental and computational studies.

Proton transfers in aromatic systems: How aromatic is the transition state?

2009 ◽  
Vol 81 (4) ◽  
pp. 649-665 ◽  
Author(s):  
Claude F. Bernasconi
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Computational Studies ◽  
Proton Transfers ◽  
Opposite Behavior ◽  
Carbon Acids ◽  
Aromatic Systems ◽  
High Degree ◽  
Aromatic Stabilization

The question as to what extent aromaticity in a reactant or product is expressed in the transition state of a reaction has only recently received serious attention. Inasmuch as aromaticity is related to resonance, one might expect that, in a reaction that leads to aromatic products, its development at the transition state should lag behind bond changes as is invariably the case for the development of resonance in reactions that lead to delocalized products. However, recent experimental and computational studies on proton transfers from carbon acids suggest the opposite behavior, i.e., the development of aromaticity at the transition state is more advanced than the proton transfer. The evidence for this claim is based on the determination of intrinsic barriers that show a decrease with increasing aromaticity. According to the Principle of Nonperfect Synchronization (PNS), this decrease in the intrinsic barrier implies a disproportionately large amount of aromatic stabilization of the transition state. Additional evidence for the high degree of transition state aromaticity comes from the calculation of aromaticity indices such as HOMA, NICS, and the Bird Index. Possible reasons why the degree to which aromaticity and resonance are expressed at the transition state is different are discussed.

Water-assisted ground state intra-molecular proton transfer in 2,5-dihydroxy-substituted azobenzenes: experimental and computational studies

CrystEngComm ◽  
2019 ◽  
Vol 21 (14) ◽  
pp. 2373-2380 ◽  
Author(s):  
Dhiraj Das ◽  
Angshuman Roy Choudhury
Keyword(s):  
Proton Transfer ◽  
Theoretical Calculation ◽  
Ground State ◽  
Water Molecules ◽  
Computational Studies ◽  
Azobenzene Derivatives

The phenomenon of ground-state proton transfer in a series of 2,5-dihydroxy azobenzene derivatives has been studied. In addition, the effect of the substitutions and water molecules has been investigated by the theoretical calculation.

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