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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

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

Name of the periodical

SCIENCE CHINA-PHYSICS MECHANICS

ISSN

1674-7348

e-ISSN

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Volume of the periodical

57

Issue of the periodical within the volume

9

Country of publishing house

CN - CHINA

Number of pages

8

Pages from-to

1654-1661

UT code for WoS article

000339950600008

EID of the result in the Scopus database

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