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Fundamentals and Applications in Quantum Chemistry

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Special Issue Editors

Dr. Jorge Garza

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Guest Editor

Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Ciudad de Mexico 09340, Mexico
Interests: confined systems; electronic structure; quantum chemistry; density functional theory; Kohn-Sham exchange-correlation functionals; computational chemistry; high-performance computing
Special Issues, Collections and Topics in MDPI journals

Dr. Rubicelia Vargas

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Guest Editor

Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Ciudad de Mexico 09340, Mexico
Interests: density functional theory; characterization of hydrogen bonds; theoretical study of metal organic frameworks; confined systems
Special Issues, Collections and Topics in MDPI journals

Dr. Andrei L. Tchougréeff

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Guest Editor

1. Institute of Inorganic Chemistry, RWTH Aachen, D-52056 Aachen, Germany
2. A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of Russian Academy of Science, 119071 Moscow, Russia
Interests: quantum chemistry; quantum theory of molecules and solids; catalysis; chemical bonding; analytical theory
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Currently, quantum chemistry has a significant impact in many fields of chemistry or applications that relate directly with our lives. As you probably already know, this discipline has evolved in different ways, mainly in new:

Techniques to use computational architectures of the latest generation;
Concepts to understand the chemical bond;
Strategies to generate applications with a direct impact on our lives.

This Special Issue deals with these quantum chemistry optics, their fundamentals, and their challenges. We are sure that you can share a small piece of your knowledge to build this Special Issue, which will be a reference for future generations.

You may choose our Joint Special Issue in Quantum Reports.

Prof. Dr. Jorge Garza
Prof. Dr. Rubicelia Vargas
Dr. Andrei L. Tchougréeff
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

Wave function
Density functional theory
Correlated methods
Exchange correlation functional
Response function
Chemical reactivity

Published Papers (2 papers)

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Research

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23 pages, 4811 KiB

Open AccessArticle

Structural Relevance of Intramolecular H-Bonding in Ortho-Hydroxyaryl Schiff Bases: The Case of 3-(5-bromo-2-hydroxybenzylideneamino) Phenol

by İsa Sıdır, Yadigar Gülseven Sıdır, Sándor Góbi, Halil Berber and Rui Fausto

Molecules 2021, 26(9), 2814; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26092814 - 10 May 2021

Cited by 8 | Viewed by 2336

Abstract

A new Schiff base compound, 3-(5-bromo-2-hydroxybenzylideneamino)phenol (abbreviated as BHAP) was synthesized and characterized by ¹H- and ¹³C- nuclear magnetic resonance and infrared spectroscopies. DFT/B3LYP/6-311++G(d,p) calculations were undertaken in order to explore the conformational space of both the E- and Z- geometrical isomers of the enol-imine and keto-amine tautomers of the compound. Optimized geometries and relative energies were obtained, and it was shown that the most stable species is the E-enol-imine form, which may exist in four low-energy intramolecularly hydrogen-bonded forms (I, II, V, and VI) that are almost isoenergetic. These conformers were concluded to exist in the gas phase equilibrium with nearly equal populations. On the other hand, the infrared spectra of the compound isolated in a cryogenic argon matrix (10 K) are compatible with the presence in the matrix of only two of these conformers (conformers II and V), while conformers I and VI convert to these ones by quantum mechanical tunneling through the barrier associated with the rotation of the OH phenolic group around the C–O bond. The matrix isolation infrared spectrum was then assigned and interpreted with help of the DFT(B3LYP)/6-311++G(d,p) calculated infrared spectra for conformers II and V. In addition, natural bond orbital (NBO) analysis was performed on the most stable conformer of the experimentally relevant isomeric form (E-enol-imino conformer V) to shed light on details of its electronic structure. This investigation stresses the fundamental structural relevance of the O–H···N intramolecular H-bond in o-hydroxyaryl Schiff base compounds. Full article

(This article belongs to the Special Issue Fundamentals and Applications in Quantum Chemistry)

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Review

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12 pages, 3499 KiB

Open AccessReview

The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes

by Bruna Clara De Simone, Marta Erminia Alberto, Tiziana Marino, Nino Russo and Marirosa Toscano

Molecules 2021, 26(19), 5793; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26195793 - 24 Sep 2021

Cited by 1 | Viewed by 1958

Abstract

In this review, we provide a brief overview of the contribution that computational studies can offer to the elucidation of the electronic mechanisms responsible for the electrochromism phenomenon, through the use of the density functional theory (DFT) and its time-dependent formulation (TDDFT). Although computational studies on electrochromic systems are not as numerous as those for other physico-chemical processes, we will show their reliability and ability to predict structures, excitation energies, and redox potentials. The results confirm that these methods not only help in the interpretation of experimental data but can also be used for the rational design of molecules with interesting electrochromic properties to be initiated for synthesis and experimental characterization. Full article

(This article belongs to the Special Issue Fundamentals and Applications in Quantum Chemistry)

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