Molecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: Halogen and solvent effects

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F19%3A43900411" target="_blank" >RIV/60076658:12310/19:43900411 - isvavai.cz</a>

Result on the web

<a href="https://www.degruyter.com/downloadpdf/j/psr.2017.2.issue-9/psr-2017-0058/psr-2017-0058.pdf" target="_blank" >https://www.degruyter.com/downloadpdf/j/psr.2017.2.issue-9/psr-2017-0058/psr-2017-0058.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1515/psr-2017-0058" target="_blank" >10.1515/psr-2017-0058</a>

Result language

angličtina

Original language name

Molecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: Halogen and solvent effects

Original language description

The halogen and solvent effects on the structure of 4-bromo-2-halogenobenzaldehydes [C7H4BrXO; X = F (BFB), Cl (BCB) or Br (BBB)] were investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The B3LYP functional and HF and MP2 levels of theory were used with the 6-311+G(3df,p) or aug-cc-pVDZ basis sets. Computations were focused on the cis and trans conformers of the investigated compounds in the gas phase and solutions of 18 different polar or non-polar organic solvents. The computed frequencies of the C=O stretching vibration of the compounds were correlated with some empirical solvent parameters such as the Kirkwood-Bauer-Magat (KBM) equation, solvent acceptor number (AN), Swain parameters and linear solvation energy relationships (LSERs). The electronic properties of the compounds were also examined. The present work explores the effects of the medium and halogen on the conformation, geometrical parameters, dipole moment, ν(C=O) vibration, UV data, frontier orbitals and density-of-states diagram of the compounds. The findings of this research can be useful for studies on benzaldehydes. © 2017 Walter de Gruyter GmbH, Berlin/Boston 2017.

Czech name

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Czech description

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Type

J_SC - Article in a specialist periodical, which is included in the SCOPUS database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Sciences Reviews

ISSN

2365-659X

e-ISSN

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Volume of the periodical

2

Issue of the periodical within the volume

9

Country of publishing house

DE - GERMANY

Number of pages

12

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

2-s2.0-85077449450