Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F13%3A43885492" target="_blank" >RIV/60076658:12310/13:43885492 - isvavai.cz</a>

Výsledek na webu

<a href="http://ac.els-cdn.com/S1386142513004496/1-s2.0-S1386142513004496-main.pdf?_tid=45856580-805d-11e3-b9ca-00000aab0f6b&acdnat=1390062563_2cf6268acb6f78325d58c3ea35da5481" target="_blank" >http://ac.els-cdn.com/S1386142513004496/1-s2.0-S1386142513004496-main.pdf?_tid=45856580-805d-11e3-b9ca-00000aab0f6b&acdnat=1390062563_2cf6268acb6f78325d58c3ea35da5481</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2013.04.100" target="_blank" >10.1016/j.saa.2013.04.100</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study

Popis výsledku v původním jazyce

Infrared and Raman spectra of 1-pyrrolidino-1-cyclohexene (1 pych) have experimentally been reported in the region of 4000-100 cm(-1). The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1 pych (C10H17N) have theoretically been examined by means of the Becke-3-Lee-Yang-Parr (B3-LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made thebasis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1 pych have been predicted. Angular distribution of the probability density of populations of itsconformational isomers is determined by analysis of the potential energy surface (PES). Comparison between the experimental and theoretical results indicates that B3-LYP method is provides satisfactory results for the prediction vibration

Název v anglickém jazyce

Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study

Popis výsledku anglicky

Infrared and Raman spectra of 1-pyrrolidino-1-cyclohexene (1 pych) have experimentally been reported in the region of 4000-100 cm(-1). The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1 pych (C10H17N) have theoretically been examined by means of the Becke-3-Lee-Yang-Parr (B3-LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made thebasis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1 pych have been predicted. Angular distribution of the probability density of populations of itsconformational isomers is determined by analysis of the potential energy surface (PES). Comparison between the experimental and theoretical results indicates that B3-LYP method is provides satisfactory results for the prediction vibration

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

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

113

Číslo periodika v rámci svazku

SEP 2013

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

1-9

Kód UT WoS článku

000322294000001

EID výsledku v databázi Scopus

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