DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F13%3A43885550" target="_blank" >RIV/60076658:12310/13:43885550 - isvavai.cz</a>

Výsledek na webu

<a href="http://ac.els-cdn.com/S1386142512009201/1-s2.0-S1386142512009201-main.pdf?_tid=d7f745ae-81b7-11e3-b4a8-00000aab0f6c&acdnat=1390211415_d828373eb2fd1c1099193024761c664a" target="_blank" >http://ac.els-cdn.com/S1386142512009201/1-s2.0-S1386142512009201-main.pdf?_tid=d7f745ae-81b7-11e3-b4a8-00000aab0f6c&acdnat=1390211415_d828373eb2fd1c1099193024761c664a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2012.09.049" target="_blank" >10.1016/j.saa.2012.09.049</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene

Popis výsledku v původním jazyce

FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1py1cp (C9H15N) were theoretically examined by means of the B3LYP hybrid density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments were made on the basis of the potential energy distribution (PED) and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of 1py1cp were predicted. Calculations were carried out employed for three different conformations of 1py1cp in gas phase. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and envelope conformer is predicted to be t

Název v anglickém jazyce

DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene

Popis výsledku anglicky

FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1py1cp (C9H15N) were theoretically examined by means of the B3LYP hybrid density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments were made on the basis of the potential energy distribution (PED) and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of 1py1cp were predicted. Calculations were carried out employed for three different conformations of 1py1cp in gas phase. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and envelope conformer is predicted to be t

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

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

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Svazek periodika

101

Číslo periodika v rámci svazku

JAN 15 2013

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

22-30

Kód UT WoS článku

000312690800004

EID výsledku v databázi Scopus

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