High Level Theoretical Study of Benzene−Halide Adducts: The Importance of C−H−Anion Hydrogen Bonding

2009 ◽  
Vol 113 (8) ◽  
pp. 1578-1585 ◽  
Author(s):  
Cecilia Coletti ◽  
Nazzareno Re
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
High Level

scholarly journals Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1106
Author(s):  
Esther J. Ocola ◽  
Jaan Laane
Keyword(s):  
Hydrogen Bonding ◽  
Internal Rotation ◽  
Energy Surface ◽  
Theoretical Study ◽  
Conformational Dynamics ◽  
The Other ◽  
Basis Set ◽  
Ring Puckering ◽  
High Level ◽  
Calculated Distance

The conformations of 2-cyclopenten-1-ol (2CPOL) have been investigated by high-level theoretical computations and infrared spectroscopy. The six conformational minima correspond to specific values of the ring-puckering and OH internal rotation coordinates. The conformation with the lowest energy possesses intramolecular π-type hydrogen bonding. A second conformer with weaker hydrogen bonding has somewhat higher energy. Ab initio coupled-cluster theory with single and double excitations (CCSD) was used with the cc-pVTZ (triple-ζ) basis set to calculate the two-dimensional potential energy surface (PES) governing the conformational dynamics along the ring-puckering and internal rotation coordinates. The two conformers with the hydrogen bonding lie about 300 cm−1 (0.8 kcal/mole) lower in energy than the other four conformers. The lowest energy conformation has a calculated distance of 2.68 Å from the hydrogen atom on the OH group to the middle of the C=C double bond. For the other conformers, this distance is at least 0.3 Å longer. The infrared spectrum in the O-H stretching region agrees well with the predicted frequency differences between the conformers and shows the conformers with the hydrogen bonding to have the lowest values. The infrared spectra in other regions arise mostly from the two hydrogen-bonded species.

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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.

Theoretical Study of the Inter-ionic Hydrogen Bonding in the GZT Molecular System

2003 ◽  
Vol 50 (3B) ◽  
pp. 765-775 ◽  
Author(s):  
Cheng Chen ◽  
Min-Hsien Liu ◽  
Sou-Ro Cheng ◽  
Lung-Shing Wu
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular System ◽  
Ionic Hydrogen Bonding

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

The proton-bound complex Cl−⋯H-CCl3: A high-level theoretical study

2007 ◽  
Vol 267 (1-3) ◽  
pp. 308-314 ◽  
Author(s):  
P. Botschwina ◽  
R. Oswald ◽  
V. Dyczmons
Keyword(s):  
Theoretical Study ◽  
High Level

Theoretical study of the intramolecular hydrogen bonding in benzene derivatives

1978 ◽  
Vol 12 (4) ◽  
pp. 265-287 ◽  
Author(s):  
Enric Canadell ◽  
Javier Catalan ◽  
Jose I. Fernandez-Alonso
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Intramolecular Hydrogen Bonding ◽  
Benzene Derivatives ◽  
Intramolecular Hydrogen
Sign in / Sign up

Export Citation Format

Share Document