Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
114
Issue of the periodical within the volume
OCT 2013
Country of publishing house
GB - UNITED KINGDOM
Number of pages
13
Pages from-to
668-680
UT code for WoS article
000323396800085
EID of the result in the Scopus database
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