FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1975639512> ?p ?o ?g. }

• W1975639512 endingPage "51" @default.
• W1975639512 startingPage "30" @default.
• W1975639512 abstract "The keto–enol tautomerism of 2-amino-4-pyrimidinol (APN) and 2-amino-pyrimidine-4(1H)-one (APO) are investigated by vibrational spectroscopy and quantum chemical method. FT-IR and FT-Raman spectra are recorded in the regions of 4000–400 cm−1 and 3500–100 cm−1, respectively for APN. Geometrical parameters, vibrational wavenumbers of APN and APO are predicted by density functional theory (DFT) employing B3LYP level with 6-311++G(d,p) and 6-311++G(2d,p) basis sets. The non-linear optical (NLO) properties of the title molecules are computed. The molecular electrostatic potential (MEP) surface maps are plotted and explained in detail. Natural bond orbital (NBO) analyses have been performed on APN molecule. The significant changes in occupancies and the energies of bonding and antibonding orbital have been explained in detail. Thermodynamic properties (heat capacities, entropies, and enthalpy) and their correlations with temperatures are also obtained from the calculated frequencies of the optimized structures. Reactivity descriptors, Fukui functions and electrophilic sites are found and discussed." @default.
• W1975639512 created "2016-06-24" @default.
• W1975639512 creator A5058525057 @default.
• W1975639512 creator A5064646551 @default.
• W1975639512 date "2013-02-01" @default.
• W1975639512 modified "2023-09-27" @default.
• W1975639512 title "Molecular structures, FT-IR and FT-Raman spectra, NBO analysis, NLO properties, reactive sites and quantum chemical calculations of keto–enol tautomerism (2-amino-4-pyrimidinol and 2-amino-pyrimidine-4(1H)-one)" @default.
• W1975639512 cites W1650728208 @default.
• W1975639512 cites W1959657348 @default.
• W1975639512 cites W1967161585 @default.
• W1975639512 cites W1967175323 @default.
• W1975639512 cites W1969840321 @default.
• W1975639512 cites W1974303456 @default.
• W1975639512 cites W1975741211 @default.
• W1975639512 cites W1979321822 @default.
• W1975639512 cites W1982164663 @default.
• W1975639512 cites W1983307923 @default.
• W1975639512 cites W1984587592 @default.
• W1975639512 cites W1984614201 @default.
• W1975639512 cites W1988080518 @default.
• W1975639512 cites W1995105187 @default.
• W1975639512 cites W1997739293 @default.
• W1975639512 cites W2008708918 @default.
• W1975639512 cites W2009458392 @default.
• W1975639512 cites W2011014431 @default.
• W1975639512 cites W2012835124 @default.
• W1975639512 cites W2014193747 @default.
• W1975639512 cites W2016660168 @default.
• W1975639512 cites W2018003390 @default.
• W1975639512 cites W2021377183 @default.
• W1975639512 cites W2023271753 @default.
• W1975639512 cites W2023717249 @default.
• W1975639512 cites W2028091184 @default.
• W1975639512 cites W2032664354 @default.
• W1975639512 cites W2033330146 @default.
• W1975639512 cites W2038767330 @default.
• W1975639512 cites W2039835876 @default.
• W1975639512 cites W2044202126 @default.
• W1975639512 cites W2046001773 @default.
• W1975639512 cites W2051237429 @default.
• W1975639512 cites W2051682290 @default.
• W1975639512 cites W2052692285 @default.
• W1975639512 cites W2054328003 @default.
• W1975639512 cites W2064838673 @default.
• W1975639512 cites W2065450385 @default.
• W1975639512 cites W2066730333 @default.
• W1975639512 cites W2069610895 @default.
• W1975639512 cites W2078100122 @default.
• W1975639512 cites W2078176780 @default.
• W1975639512 cites W2079501584 @default.
• W1975639512 cites W2080085407 @default.
• W1975639512 cites W2082234179 @default.
• W1975639512 cites W2088466785 @default.
• W1975639512 cites W2093340456 @default.
• W1975639512 cites W2093633742 @default.
• W1975639512 cites W2102565640 @default.
• W1975639512 cites W2108493949 @default.
• W1975639512 cites W2115890863 @default.
• W1975639512 cites W2125568903 @default.
• W1975639512 cites W2143981217 @default.
• W1975639512 cites W4231649355 @default.
• W1975639512 cites W4235908140 @default.
• W1975639512 cites W4249979959 @default.
• W1975639512 doi "https://doi.org/10.1016/j.saa.2012.10.011" @default.
• W1975639512 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23220518" @default.
• W1975639512 hasPublicationYear "2013" @default.
• W1975639512 type Work @default.
• W1975639512 sameAs 1975639512 @default.
• W1975639512 citedByCount "24" @default.
• W1975639512 countsByYear W19756395122013 @default.
• W1975639512 countsByYear W19756395122014 @default.
• W1975639512 countsByYear W19756395122015 @default.
• W1975639512 countsByYear W19756395122016 @default.
• W1975639512 countsByYear W19756395122017 @default.
• W1975639512 countsByYear W19756395122018 @default.
• W1975639512 countsByYear W19756395122019 @default.
• W1975639512 countsByYear W19756395122020 @default.
• W1975639512 countsByYear W19756395122021 @default.
• W1975639512 countsByYear W19756395122022 @default.
• W1975639512 countsByYear W19756395122023 @default.
• W1975639512 crossrefType "journal-article" @default.
• W1975639512 hasAuthorship W1975639512A5058525057 @default.
• W1975639512 hasAuthorship W1975639512A5064646551 @default.
• W1975639512 hasConcept C111233374 @default.
• W1975639512 hasConcept C120665830 @default.
• W1975639512 hasConcept C121332964 @default.
• W1975639512 hasConcept C130188946 @default.
• W1975639512 hasConcept C139287275 @default.
• W1975639512 hasConcept C139358910 @default.
• W1975639512 hasConcept C147120987 @default.
• W1975639512 hasConcept C147597530 @default.
• W1975639512 hasConcept C147789679 @default.
• W1975639512 hasConcept C152365726 @default.
• W1975639512 hasConcept C178790620 @default.
• W1975639512 hasConcept C185592680 @default.
• W1975639512 hasConcept C189394030 @default.
• W1975639512 hasConcept C2780694488 @default.
• W1975639512 hasConcept C32909587 @default.

• next