Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde

2000 ◽  
Vol 2 (18) ◽  
pp. 4095-4103 ◽  
Author(s):  
V. Aquilanti ◽  
G. Capecchi ◽  
S. Cavalli ◽  
C. Adamo ◽  
V. Barone
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Discrete Polynomials ◽  
Energy Surfaces

Ultrafast Dynamics of Protein Proton Transfer on Short Hydrogen Bond Potential Energy Surfaces: S65T/H148D GFP.

2010 ◽  
Vol 132 (5) ◽  
pp. 1452-1453 ◽  
Author(s):  
Minako Kondo ◽  
Ismael A. Heisler ◽  
Deborah Stoner-Ma ◽  
Peter J. Tonge ◽  
Stephen R. Meech
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Ultrafast Dynamics ◽  
Short Hydrogen Bond ◽  
Energy Surfaces

Comparison of the proton-transfer path in hydrogen bonds from theoretical potential-energy surfaces and the concept of conservation of bond order. II. (N—H...N)+ hydrogen bonds

2007 ◽  
Vol 63 (4) ◽  
pp. 650-662 ◽  
Author(s):  
Irena Majerz ◽  
Ivar Olovsson
Keyword(s):  
Hydrogen Bonds ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Bond Order ◽  
Theoretical Calculations ◽  
Perfect Agreement ◽  
Reaction Coordinates ◽  
Donor And Acceptor ◽  
Energy Surfaces

The quantum-mechanically derived reaction coordinates (QMRC) for the proton transfer in (N—H—N)+ hydrogen bonds have been derived from ab initio calculations of potential-energy surfaces. A comparison is made between the QMRC and the corresponding bond-order reaction coordinates (BORC) derived by applying the Pauling bond-order concept together with the principle of conservation of bond order. We find virtually perfect agreement between the QMRC and the BORC for intermolecular (N—H—N)+ hydrogen bonds. In contrast, for intramolecular (N—H—N)+ hydrogen bonds, the donor and acceptor parts of the molecule impose strong constraints on the N—N distance and the QMRC does not follow the BORC relation in the whole range. The X-ray determined hydrogen positions are not located exactly at the theoretically calculated potential-energy minima, but instead at the point where the QMRC and the BORC coincide with each other. On the other hand, the optimized hydrogen positions, with other atoms in the cation fixed as in the crystal structure, are closer to these energy minima. Inclusion of the closest neighbours in the theoretical calculations has a rather small effect on the optimized hydrogen positions. [Part I: Olovsson (2006). Z. Phys. Chem. 220, 797–810.]

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