Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes-Reference-Cited by-同舟云学术

Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes

Published:2015 Issue:27 Volume:17 Page:17618-17627
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Budzák Šimon¹²³⁴⁵,Mach Pavel⁶⁷⁸⁹⁵,Medved' Miroslav¹²³⁴⁵,Kysel' Ondrej¹²³⁴⁵

Affiliation:

1. Department of Chemistry

2. Faculty of Natural Sciences

3. Matej Bel University

4. SK-97400 Banská Bystrica

5. Slovak Republic

6. Department of Nuclear Physics and Biophysics

7. Faculty of Mathematics, Physics and Informatics

8. Comenius University

9. SK-84215 Bratislava

Abstract

The performance of different state-specific methods was compared with experiment and state-universal LR method.

Funder

European Social Fund

Vedecká Grantová Agentúra MŠVVaŠ SR a SAV

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01614B

Reference38 articles.

1. Noncovalent Chirality Sensing Ensembles for the Detection and Reaction Monitoring of Amino Acids, Peptides, Proteins, and Aromatic Drugs

2. Cucurbit[8]uril and Blue-Box: High-Energy Water Release Overwhelms Electrostatic Interactions

3. Photoresponsive Hybrid Raspberry-Like Colloids Based on Cucurbit[8]uril Host-Guest Interactions

4. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

5. Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

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