Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F14%3A43887220" target="_blank" >RIV/60076658:12310/14:43887220 - isvavai.cz</a>

Výsledek na webu

<a href="http://link.springer.com/article/10.1007%2Fs11433-013-5313-0" target="_blank" >http://link.springer.com/article/10.1007%2Fs11433-013-5313-0</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11433-013-5313-0" target="_blank" >10.1007/s11433-013-5313-0</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study

Popis výsledku v původním jazyce

FT-IR and Raman spectra of 1-cyclopentylpiperazine (1cppp) have been experimentally examined in the region of 4000-200 cm(-1). The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cppp (C9H18N2) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G (d, p) basis set. On the basis of potential energy distribution (PED) reliable vibrational assignments have been made and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cppp have been predicted. Calculations are employed for four different conformations in C-1 and C-s point groups of 1cppp in gas phase. Comparison between the experimental and theoretical results indicates that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments. Further

Název v anglickém jazyce

Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study

Popis výsledku anglicky

FT-IR and Raman spectra of 1-cyclopentylpiperazine (1cppp) have been experimentally examined in the region of 4000-200 cm(-1). The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cppp (C9H18N2) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G (d, p) basis set. On the basis of potential energy distribution (PED) reliable vibrational assignments have been made and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cppp have been predicted. Calculations are employed for four different conformations in C-1 and C-s point groups of 1cppp in gas phase. Comparison between the experimental and theoretical results indicates that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments. Further

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

SCIENCE CHINA-PHYSICS MECHANICS

ISSN

1674-7348

e-ISSN

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Svazek periodika

57

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

CN - Čínská lidová republika

Počet stran výsledku

8

Strana od-do

1654-1661

Kód UT WoS článku

000339950600008

EID výsledku v databázi Scopus

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