Crystallography, vibrational, electronic and optical analysis of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol
Result description
This work reports synthesis and characterization of a novel compound, 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP). The crystal structure of this Schiff base is determined and compared with DFT calculations. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) is applied to study the optical, electronic properties, vibrational frequencies and optimized structure of BDP by B3LYP, M06-2X, and ab initio (HF) methods and 6-311++G (d,p) basis set. The geometry and electronic properties, thermodynamic functions and atomic charges of the title compound are reported too. Finally, the calculated normal mode vibrational frequencies provide thermodynamic properties through the principle of statistical mechanics.
Keywords
density function theorysingle-crystal X-rayNMRthermodynamic propertiesUVeVis
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Crystallography, vibrational, electronic and optical analysis of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol
Original language description
This work reports synthesis and characterization of a novel compound, 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP). The crystal structure of this Schiff base is determined and compared with DFT calculations. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) is applied to study the optical, electronic properties, vibrational frequencies and optimized structure of BDP by B3LYP, M06-2X, and ab initio (HF) methods and 6-311++G (d,p) basis set. The geometry and electronic properties, thermodynamic functions and atomic charges of the title compound are reported too. Finally, the calculated normal mode vibrational frequencies provide thermodynamic properties through the principle of statistical mechanics.
Czech name
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Czech description
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Classification
Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
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Volume of the periodical
1173
Issue of the periodical within the volume
Dec
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
521-530
UT code for WoS article
000446286200059
EID of the result in the Scopus database
2-s2.0-85056392492
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Condensed matter physics (including formerly solid state physics, supercond.)
Year of implementation
2018