Matches in SemOpenAlex for { <https://semopenalex.org/work/W2401393410> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W2401393410 endingPage "330" @default.
- W2401393410 startingPage "324" @default.
- W2401393410 abstract "Abstract FT-IR and FT-Raman spectra of 1-butylpiperazine (1bpa) were experimentally recorded in the region of 4000-10 cm −1 and 4000-100 cm −1 , respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1bpa (C 8 H 18 N 2 ) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G(d,p) basis set. Also, reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analysis, respectively. Calculations are made for four possible conformations. According to the experimental and theoretical data, density functional B3LYP method provides reliable results for predicting vibrational wavenumbers and equatorial-equatorial conformer is considered to be the most stable form of 1bpa." @default.
- W2401393410 created "2016-06-24" @default.
- W2401393410 creator A5010125172 @default.
- W2401393410 creator A5046151476 @default.
- W2401393410 creator A5070323946 @default.
- W2401393410 creator A5079732163 @default.
- W2401393410 date "2016-10-01" @default.
- W2401393410 modified "2023-09-27" @default.
- W2401393410 title "Vibrational spectra, DFT calculations, conformational stabilities and assignments of the fundamentals of the 1-butylpiperazine" @default.
- W2401393410 cites W1968871755 @default.
- W2401393410 cites W1969961819 @default.
- W2401393410 cites W1975741211 @default.
- W2401393410 cites W1978553542 @default.
- W2401393410 cites W1996281217 @default.
- W2401393410 cites W2006137637 @default.
- W2401393410 cites W2015869167 @default.
- W2401393410 cites W2018703713 @default.
- W2401393410 cites W2032956537 @default.
- W2401393410 cites W2038725734 @default.
- W2401393410 cites W2040676075 @default.
- W2401393410 cites W2045101326 @default.
- W2401393410 cites W2055639835 @default.
- W2401393410 cites W2056106947 @default.
- W2401393410 cites W2057140670 @default.
- W2401393410 cites W2060479486 @default.
- W2401393410 cites W2075100770 @default.
- W2401393410 cites W2086900731 @default.
- W2401393410 cites W2088702507 @default.
- W2401393410 cites W2094375070 @default.
- W2401393410 cites W2121031184 @default.
- W2401393410 cites W2129579634 @default.
- W2401393410 cites W2163325564 @default.
- W2401393410 cites W2184900804 @default.
- W2401393410 cites W4248788915 @default.
- W2401393410 cites W4250458242 @default.
- W2401393410 doi "https://doi.org/10.1016/j.molstruc.2016.05.069" @default.
- W2401393410 hasPublicationYear "2016" @default.
- W2401393410 type Work @default.
- W2401393410 sameAs 2401393410 @default.
- W2401393410 citedByCount "10" @default.
- W2401393410 countsByYear W24013934102017 @default.
- W2401393410 countsByYear W24013934102018 @default.
- W2401393410 countsByYear W24013934102019 @default.
- W2401393410 countsByYear W24013934102020 @default.
- W2401393410 countsByYear W24013934102021 @default.
- W2401393410 countsByYear W24013934102022 @default.
- W2401393410 crossrefType "journal-article" @default.
- W2401393410 hasAuthorship W2401393410A5010125172 @default.
- W2401393410 hasAuthorship W2401393410A5046151476 @default.
- W2401393410 hasAuthorship W2401393410A5070323946 @default.
- W2401393410 hasAuthorship W2401393410A5079732163 @default.
- W2401393410 hasConcept C121332964 @default.
- W2401393410 hasConcept C147597530 @default.
- W2401393410 hasConcept C159467904 @default.
- W2401393410 hasConcept C185592680 @default.
- W2401393410 hasConcept C4839761 @default.
- W2401393410 hasConcept C62520636 @default.
- W2401393410 hasConceptScore W2401393410C121332964 @default.
- W2401393410 hasConceptScore W2401393410C147597530 @default.
- W2401393410 hasConceptScore W2401393410C159467904 @default.
- W2401393410 hasConceptScore W2401393410C185592680 @default.
- W2401393410 hasConceptScore W2401393410C4839761 @default.
- W2401393410 hasConceptScore W2401393410C62520636 @default.
- W2401393410 hasLocation W24013934101 @default.
- W2401393410 hasOpenAccess W2401393410 @default.
- W2401393410 hasPrimaryLocation W24013934101 @default.
- W2401393410 hasRelatedWork W1969116739 @default.
- W2401393410 hasRelatedWork W2033589463 @default.
- W2401393410 hasRelatedWork W2052725305 @default.
- W2401393410 hasRelatedWork W2057640882 @default.
- W2401393410 hasRelatedWork W2333189709 @default.
- W2401393410 hasRelatedWork W2944657810 @default.
- W2401393410 hasRelatedWork W2951375394 @default.
- W2401393410 hasRelatedWork W2953261074 @default.
- W2401393410 hasRelatedWork W4250311452 @default.
- W2401393410 hasRelatedWork W2510219280 @default.
- W2401393410 hasVolume "1122" @default.
- W2401393410 isParatext "false" @default.
- W2401393410 isRetracted "false" @default.
- W2401393410 magId "2401393410" @default.
- W2401393410 workType "article" @default.