4-Chloro-3-fluorobenzaldehyde: Experimental (XRD, FT-IR and Raman) and DFT studies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F14%3A43887221" target="_blank" >RIV/60076658:12310/14:43887221 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0022113914000918" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0022113914000918</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jfluchem.2014.03.014" target="_blank" >10.1016/j.jfluchem.2014.03.014</a>

Jazyk výsledku

angličtina

Název v původním jazyce

4-Chloro-3-fluorobenzaldehyde: Experimental (XRD, FT-IR and Raman) and DFT studies

Popis výsledku v původním jazyce

The structure of 4-chloro-3-fluorobenzaldehyde (CFB, C7H4ClFO) has been characterized by single-crystal X-ray diffraction, FT-IR and Raman techniques. The conformational isomers, optimized geometrical parameters, normal mode frequencies and correspondingvibrational assignments of CFB have been examined using the density functional theory method, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution. CFB crystallizes in monoclinic space group P2(1)/c with the O-cis conformation. In order to examine the effect of fluorine on the conformational preference, the chloro- and bromo-analogs of CFB have also been studied theoretically. It is observed that CFB prefers the O-cis conformation while the chloro- and bromo-analogs prefer the O-trans conformation. Although the free energy difference between the O-cis and O-trans conformers is less than 0.2 kcal/mol

Název v anglickém jazyce

4-Chloro-3-fluorobenzaldehyde: Experimental (XRD, FT-IR and Raman) and DFT studies

Popis výsledku anglicky

The structure of 4-chloro-3-fluorobenzaldehyde (CFB, C7H4ClFO) has been characterized by single-crystal X-ray diffraction, FT-IR and Raman techniques. The conformational isomers, optimized geometrical parameters, normal mode frequencies and correspondingvibrational assignments of CFB have been examined using the density functional theory method, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution. CFB crystallizes in monoclinic space group P2(1)/c with the O-cis conformation. In order to examine the effect of fluorine on the conformational preference, the chloro- and bromo-analogs of CFB have also been studied theoretically. It is observed that CFB prefers the O-cis conformation while the chloro- and bromo-analogs prefer the O-trans conformation. Although the free energy difference between the O-cis and O-trans conformers is less than 0.2 kcal/mol

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Fluorine Chemistry

ISSN

0022-1139

e-ISSN

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Svazek periodika

163

Číslo periodika v rámci svazku

JUL 2014

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

9

Strana od-do

7-15

Kód UT WoS článku

000337882900002

EID výsledku v databázi Scopus

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