Accurate Theoretical Determination of the Structure of Aromatic Complexes Is Complicated: The Phenol Dimer and Phenol···Methanol Cases-Reference-Cited by-同舟云学术

Accurate Theoretical Determination of the Structure of Aromatic Complexes Is Complicated: The Phenol Dimer and Phenol···Methanol Cases

Published:2007-06-13 Issue:26 Volume:111 Page:5851-5854
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kolář Michal¹,Hobza Pavel¹

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp071486%2B

Reference17 articles.

1. Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations

2. True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine···Cytosine, Adenine···Thymine, and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment

3. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

4. Unexpectedly Strong Energy Stabilization Inside the Hydrophobic Core of Small Protein Rubredoxin Mediated by Aromatic Residues: Correlated Ab Initio Quantum Chemical Calculations

5. Determination of the structures and barriers to hindered internal rotation of the phenol–methanol cluster in the S0 and S1 states

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