FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017109815> ?p ?o ?g. }

• W2017109815 endingPage "398" @default.
• W2017109815 startingPage "386" @default.
• W2017109815 abstract "The experimental and theoretical vibrational spectra of S-S-2 methylamino-1-phenyl propan-1-ol (SSMPL). Fourier transform infrared (FTIR) and FT Raman spectra of SSMPL in the solid phase were recorded and analyzed. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges were calculated using density functional theory calculation (B3LYP) with standard 6-31G(d,p) and high level 6-311++G(d,p) basis sets. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT Raman data. The thermodynamic functions of the title compound were also performed by B3LYP with two basis sets 6-31G(d,p) and 6-311++G(d,p). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Using the method B3LYP, the dipole moment (μ), polarizability (α) and the hyperpolarizability (β) values of the investigated molecule has been computed. Total energy distribution (TED) was used for the assignment of Unambiguous vibrational fundamental modes. Finally, Simulated FTIR and FT Raman spectra of SSMPL showed good agreement with the observed spectra." @default.
• W2017109815 created "2016-06-24" @default.
• W2017109815 creator A5004131969 @default.
• W2017109815 creator A5015726163 @default.
• W2017109815 creator A5082040295 @default.
• W2017109815 date "2013-04-01" @default.
• W2017109815 modified "2023-10-17" @default.
• W2017109815 title "Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman), first-order hyperpolarizability, NBO and HOMO–LUMO analysis of S-S-2 methylamino-1-phenyl propan-1-ol" @default.
• W2017109815 cites W1593532775 @default.
• W2017109815 cites W1650728208 @default.
• W2017109815 cites W1970840910 @default.
• W2017109815 cites W1973947812 @default.
• W2017109815 cites W1975741211 @default.
• W2017109815 cites W1976079272 @default.
• W2017109815 cites W1983307923 @default.
• W2017109815 cites W1986059226 @default.
• W2017109815 cites W1986476662 @default.
• W2017109815 cites W1990926557 @default.
• W2017109815 cites W1993687025 @default.
• W2017109815 cites W1996738709 @default.
• W2017109815 cites W1998293822 @default.
• W2017109815 cites W2007058519 @default.
• W2017109815 cites W2008942129 @default.
• W2017109815 cites W2012922480 @default.
• W2017109815 cites W2016279190 @default.
• W2017109815 cites W2019856184 @default.
• W2017109815 cites W2019866069 @default.
• W2017109815 cites W2022691207 @default.
• W2017109815 cites W2028091184 @default.
• W2017109815 cites W2056372574 @default.
• W2017109815 cites W2065450385 @default.
• W2017109815 cites W2079763430 @default.
• W2017109815 cites W2080085407 @default.
• W2017109815 cites W2082234179 @default.
• W2017109815 cites W2102565640 @default.
• W2017109815 cites W2107620759 @default.
• W2017109815 cites W2115890863 @default.
• W2017109815 cites W2129393371 @default.
• W2017109815 cites W2133524519 @default.
• W2017109815 cites W2142645112 @default.
• W2017109815 cites W2158959608 @default.
• W2017109815 cites W2322296010 @default.
• W2017109815 doi "https://doi.org/10.1016/j.saa.2013.01.026" @default.
• W2017109815 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23485937" @default.
• W2017109815 hasPublicationYear "2013" @default.
• W2017109815 type Work @default.
• W2017109815 sameAs 2017109815 @default.
• W2017109815 citedByCount "13" @default.
• W2017109815 countsByYear W20171098152014 @default.
• W2017109815 countsByYear W20171098152015 @default.
• W2017109815 countsByYear W20171098152016 @default.
• W2017109815 countsByYear W20171098152017 @default.
• W2017109815 countsByYear W20171098152019 @default.
• W2017109815 countsByYear W20171098152020 @default.
• W2017109815 countsByYear W20171098152021 @default.
• W2017109815 countsByYear W20171098152022 @default.
• W2017109815 countsByYear W20171098152023 @default.
• W2017109815 crossrefType "journal-article" @default.
• W2017109815 hasAuthorship W2017109815A5004131969 @default.
• W2017109815 hasAuthorship W2017109815A5015726163 @default.
• W2017109815 hasAuthorship W2017109815A5082040295 @default.
• W2017109815 hasConcept C113196181 @default.
• W2017109815 hasConcept C120665830 @default.
• W2017109815 hasConcept C121332964 @default.
• W2017109815 hasConcept C130188946 @default.
• W2017109815 hasConcept C139287275 @default.
• W2017109815 hasConcept C14158195 @default.
• W2017109815 hasConcept C147597530 @default.
• W2017109815 hasConcept C147789679 @default.
• W2017109815 hasConcept C152365726 @default.
• W2017109815 hasConcept C158355884 @default.
• W2017109815 hasConcept C160892712 @default.
• W2017109815 hasConcept C178790620 @default.
• W2017109815 hasConcept C185592680 @default.
• W2017109815 hasConcept C193547582 @default.
• W2017109815 hasConcept C24123453 @default.
• W2017109815 hasConcept C2780694488 @default.
• W2017109815 hasConcept C32909587 @default.
• W2017109815 hasConcept C40003534 @default.
• W2017109815 hasConcept C62520636 @default.
• W2017109815 hasConcept C70050531 @default.
• W2017109815 hasConceptScore W2017109815C113196181 @default.
• W2017109815 hasConceptScore W2017109815C120665830 @default.
• W2017109815 hasConceptScore W2017109815C121332964 @default.
• W2017109815 hasConceptScore W2017109815C130188946 @default.
• W2017109815 hasConceptScore W2017109815C139287275 @default.
• W2017109815 hasConceptScore W2017109815C14158195 @default.
• W2017109815 hasConceptScore W2017109815C147597530 @default.
• W2017109815 hasConceptScore W2017109815C147789679 @default.
• W2017109815 hasConceptScore W2017109815C152365726 @default.
• W2017109815 hasConceptScore W2017109815C158355884 @default.
• W2017109815 hasConceptScore W2017109815C160892712 @default.
• W2017109815 hasConceptScore W2017109815C178790620 @default.
• W2017109815 hasConceptScore W2017109815C185592680 @default.
• W2017109815 hasConceptScore W2017109815C193547582 @default.
• W2017109815 hasConceptScore W2017109815C24123453 @default.
• W2017109815 hasConceptScore W2017109815C2780694488 @default.
• W2017109815 hasConceptScore W2017109815C32909587 @default.

• next