Ab-initio calculations, FT-IR and FT-Raman spectra of 2-chloro-6-methyl benzonitrile

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F10%3A00436207" target="_blank" >RIV/61388980:_____/10:00436207 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Ab-initio calculations, FT-IR and FT-Raman spectra of 2-chloro-6-methyl benzonitrile

Popis výsledku v původním jazyce

FT-IR spectrum of 2-chloro-6-methyl benzonitrile in the region 400-4000 cm(-1) has been recorded in KBr pellet technique with a Bruker IFS-66 Fourier transform spectrometer. FT-Raman spectrum in powder form has been recorded in the region 50-4000 cm(-1)on a Bruker IFS 66 optical bench with an FRA 106 Raman module attachment interfaced to a microcomputer. Geometry and vibrational wavenumbers were calculated using ab-initio calculations with HF method. The results were compared with experimental values.The observed FT-IR and FT-Raman vibrational frequencies were analyzed and assigned to different normal modes of the molecule. Most,of the modes have wavenumbers in the expected range and the error obtained was, in general, very low. Using PEDs, the contributions were determined for different modes to each wavenumber. From the PED, it is apparent that the frequency corresponding to C equivalent to N stretching contains 88% contribution from the C equivalent to N stretching force constant-

Název v anglickém jazyce

Ab-initio calculations, FT-IR and FT-Raman spectra of 2-chloro-6-methyl benzonitrile

Popis výsledku anglicky

FT-IR spectrum of 2-chloro-6-methyl benzonitrile in the region 400-4000 cm(-1) has been recorded in KBr pellet technique with a Bruker IFS-66 Fourier transform spectrometer. FT-Raman spectrum in powder form has been recorded in the region 50-4000 cm(-1)on a Bruker IFS 66 optical bench with an FRA 106 Raman module attachment interfaced to a microcomputer. Geometry and vibrational wavenumbers were calculated using ab-initio calculations with HF method. The results were compared with experimental values.The observed FT-IR and FT-Raman vibrational frequencies were analyzed and assigned to different normal modes of the molecule. Most,of the modes have wavenumbers in the expected range and the error obtained was, in general, very low. Using PEDs, the contributions were determined for different modes to each wavenumber. From the PED, it is apparent that the frequency corresponding to C equivalent to N stretching contains 88% contribution from the C equivalent to N stretching force constant-

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Indian Journal of Pure & Applied Physics

ISSN

0019-5596

e-ISSN

—

Svazek periodika

48

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

IN - Indická republika

Počet stran výsledku

10

Strana od-do

85-94

Kód UT WoS článku

000274951100002

EID výsledku v databázi Scopus

—