H/D Isotopic Recognition in Hydrogen-Bonded Systems: Strong Dynamical Coupling Effects in the Polarized IR Spectra of 3-Methylthioacetanilide and 4-Methylthioacetanilide Crystals

2011 ◽  
Vol 115 (26) ◽  
pp. 7511-7520 ◽  
Author(s):  
Henryk T. Flakus ◽  
Wioleta Śmiszek-Lindert ◽  
Barbara Hachuła
Keyword(s):  
Ir Spectra ◽  
Coupling Effects ◽  
Dynamical Coupling ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl–H⃑ stretching band in the gaseous (CH3)2O⋯HCl complex

2017 ◽  
Vol 19 (8) ◽  
pp. 5917-5931 ◽  
Author(s):  
Najeh Rekik ◽  
Jamal Suleiman ◽  
Paul Blaise ◽  
Marek J. Wojcik ◽  
Henryk T. Flakus ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectra ◽  
Infrared Spectra ◽  
Linear Response ◽  
Linear Response Theory ◽  
Weak Hydrogen Bond ◽  
Response Theory ◽  
Hydrogen Bonded Systems ◽  
Complete Interpretation ◽  
Hydrogen Bonded

Following the previous developments to simulate the fully infrared spectra of weak hydrogen bond systems within the linear response theory, an extension of the adiabatic model is presented here.

Solvation effects on the thermodynamics of hydrogen bonded systems. 3

1977 ◽  
Vol 81 (24) ◽  
pp. 2237-2240 ◽  
Author(s):  
J. N. Spencer ◽  
Judy R. Sweigart ◽  
Michael E. Brown ◽  
Ronald L. Bensing ◽  
Thomas L. Hassinger ◽  
...  
Keyword(s):  
Solvation Effects ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

2009 ◽  
Vol 08 (04) ◽  
pp. 691-711 ◽  
Author(s):  
FENG FENG ◽  
HUAN WANG ◽  
WEI-HAI FANG ◽  
JIAN-GUO YU
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Amino Acid Residue ◽  
Density Functional ◽  
Biological Systems ◽  
Binding Energies ◽  
Semiempirical Model ◽  
Hydrogen Bonded Systems ◽  
High Level ◽  
Hydrogen Bonded

A modified semiempirical model named RM1BH, which is based on RM1 parameterizations, is proposed to simulate varied biological hydrogen-bonded systems. The RM1BH is formulated by adding Gaussian functions to the core–core repulsion items in original RM1 formula to reproduce the binding energies of hydrogen bonding of experimental and high-level computational results. In the parameterizations of our new model, 35 base-pair dimers, 18 amino acid residue dimers, 14 dimers between a base and an amino acid residue, and 20 other multimers were included. The results performed with RM1BH were compared with experimental values and the benchmark density-functional (B3LYP/6-31G**/BSSE) and Möller–Plesset perturbation (MP2/6-31G**/BSSE) calculations on various biological hydrogen-bonded systems. It was demonstrated that RM1BH model outperforms the PM3 and RM1 models in the calculations of the binding energies of biological hydrogen-bonded systems by very close agreement with the values of both high-level calculations and experiments. These results provide insight into the ideas, methods, and views of semiempirical modifications to investigate the weak interactions of biological systems.

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