Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F13%3A43885479" target="_blank" >RIV/60076658:12310/13:43885479 - isvavai.cz</a>

Výsledek na webu

<a href="http://ac.els-cdn.com/S1386142513005908/1-s2.0-S1386142513005908-main.pdf?_tid=75dff02e-8017-11e3-b6d3-00000aab0f26&acdnat=1390032580_37b644537927cb0091f8b60b7cc8da49" target="_blank" >http://ac.els-cdn.com/S1386142513005908/1-s2.0-S1386142513005908-main.pdf?_tid=75dff02e-8017-11e3-b6d3-00000aab0f26&acdnat=1390032580_37b644537927cb0091f8b60b7cc8da49</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2013.05.097" target="_blank" >10.1016/j.saa.2013.05.097</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study

Popis výsledku v původním jazyce

FT-IR and Raman spectra of 1-heptylamine (1-ha) have been recorded in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ha (C7H17N) have been examined by means of the Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1-ha have been predicted. Calculations have been carried out with the possible ten conformational isomers (TT, TG,GT, GT(1), GG(1), GG(2), GG(3), GG(4), GG(5), GG(6); T and G denote trans and gauge) of 1-ha, both in gas phase and in solution. Solvent effects have theoretically been investigated using benzene and methanol. All results indicate that th

Název v anglickém jazyce

Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study

Popis výsledku anglicky

FT-IR and Raman spectra of 1-heptylamine (1-ha) have been recorded in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ha (C7H17N) have been examined by means of the Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1-ha have been predicted. Calculations have been carried out with the possible ten conformational isomers (TT, TG,GT, GT(1), GG(1), GG(2), GG(3), GG(4), GG(5), GG(6); T and G denote trans and gauge) of 1-ha, both in gas phase and in solution. Solvent effects have theoretically been investigated using benzene and methanol. All results indicate that th

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

114

Číslo periodika v rámci svazku

OCT 2013

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

668-680

Kód UT WoS článku

000323396800085

EID výsledku v databázi Scopus

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