Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient Method-Reference-Cited by-同舟云学术

Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient Method

Published:2018-08-30 Issue:39 Volume:122 Page:9202-9209
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Bistafa Carlos¹²³,Kitamura Yukichi²³,Nagaoka Masataka²³^ORCID,Canuto Sylvio¹

Affiliation:

1. Institute of Physics, University of São Paulo, Rua do Matão, 1371, Cidade Universitária, São Paulo-SP 05508-090, Brazil

2. Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8601, Japan

3. Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), Honmachi, Kawaguchi 332-0012, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Core Research for Evolutional Science and Technology

Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico

Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo

Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.8b06439

Reference41 articles.

1. Saturation of the Electron-Withdrawing Capability of the NO2 Group in Nitroaromatic Anions: Spectroscopic and Quantum-Chemical Evidence

2. Absorption Spectra of 4-Nitrophenolate Ions Measuredin Vacuoand in Solution

3. Substitution effects on the absorption spectra of nitrophenolate isomers

4. A spectrophotometric determination of the dissociation constants of p-nitrophenol and papaverine

5. Electronic Spectra of Polynitrophenols and their Anions

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