Matches in SemOpenAlex for { <https://semopenalex.org/work/W2088717967> ?p ?o ?g. }
- W2088717967 endingPage "141" @default.
- W2088717967 startingPage "129" @default.
- W2088717967 abstract "Experimentally observed spectral data (FT-TR and FT-Raman) of 3-methylbezothiazole-2-thione (3MBT2T) were compared with the spectral data obtained by DFT/B3LYP method using 6-311++G(d,p) basis set. UV–Vis spectrum of the title compound was recorded and the electronic properties, such as frontier molecular orbitals and band gap energies were calculated by TD-DFT approach. The molecular properties like dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface (MEPs), and contour map were calculated to get a better comprehension of the properties of the title molecule. Natural bond orbital (NBO) analysis was applied to investigate the stability of the molecule arising from charge delocalization. Global and local reactivity descriptors were also computed to predict reactivity and reactive sites on the molecule." @default.
- W2088717967 created "2016-06-24" @default.
- W2088717967 creator A5026006433 @default.
- W2088717967 creator A5033299377 @default.
- W2088717967 creator A5053746717 @default.
- W2088717967 creator A5057876539 @default.
- W2088717967 creator A5069718159 @default.
- W2088717967 creator A5083431318 @default.
- W2088717967 date "2015-07-01" @default.
- W2088717967 modified "2023-09-26" @default.
- W2088717967 title "Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione" @default.
- W2088717967 cites W1965503902 @default.
- W2088717967 cites W1965521836 @default.
- W2088717967 cites W1967161585 @default.
- W2088717967 cites W1970082148 @default.
- W2088717967 cites W1975741211 @default.
- W2088717967 cites W1983130592 @default.
- W2088717967 cites W1986524605 @default.
- W2088717967 cites W1988822441 @default.
- W2088717967 cites W1990926557 @default.
- W2088717967 cites W1993026054 @default.
- W2088717967 cites W1999071849 @default.
- W2088717967 cites W1999177040 @default.
- W2088717967 cites W2000887364 @default.
- W2088717967 cites W2002999690 @default.
- W2088717967 cites W2003269199 @default.
- W2088717967 cites W2007274745 @default.
- W2088717967 cites W2008708918 @default.
- W2088717967 cites W2012621005 @default.
- W2088717967 cites W2014698996 @default.
- W2088717967 cites W2015113055 @default.
- W2088717967 cites W2018614663 @default.
- W2088717967 cites W2021377183 @default.
- W2088717967 cites W2021497652 @default.
- W2088717967 cites W2023271753 @default.
- W2088717967 cites W2024315847 @default.
- W2088717967 cites W2024820656 @default.
- W2088717967 cites W2028091184 @default.
- W2088717967 cites W2028781077 @default.
- W2088717967 cites W2032373722 @default.
- W2088717967 cites W2038083805 @default.
- W2088717967 cites W2040134477 @default.
- W2088717967 cites W2050622950 @default.
- W2088717967 cites W2051767505 @default.
- W2088717967 cites W2053749461 @default.
- W2088717967 cites W2054224484 @default.
- W2088717967 cites W2059721298 @default.
- W2088717967 cites W2063222925 @default.
- W2088717967 cites W2065329544 @default.
- W2088717967 cites W2065450385 @default.
- W2088717967 cites W2073394618 @default.
- W2088717967 cites W2079763430 @default.
- W2088717967 cites W2080096555 @default.
- W2088717967 cites W2082049249 @default.
- W2088717967 cites W2082147722 @default.
- W2088717967 cites W2082234179 @default.
- W2088717967 cites W2083547109 @default.
- W2088717967 cites W2085901862 @default.
- W2088717967 cites W2086671964 @default.
- W2088717967 cites W2086687152 @default.
- W2088717967 cites W2087433354 @default.
- W2088717967 cites W2092882084 @default.
- W2088717967 cites W2093574720 @default.
- W2088717967 cites W2100812934 @default.
- W2088717967 cites W2110500210 @default.
- W2088717967 cites W2115890863 @default.
- W2088717967 cites W2117106082 @default.
- W2088717967 cites W2129393371 @default.
- W2088717967 cites W2143981217 @default.
- W2088717967 cites W2146126160 @default.
- W2088717967 cites W2160665666 @default.
- W2088717967 cites W2167234741 @default.
- W2088717967 cites W2173181090 @default.
- W2088717967 cites W2175918357 @default.
- W2088717967 cites W4231649355 @default.
- W2088717967 doi "https://doi.org/10.1016/j.saa.2015.03.068" @default.
- W2088717967 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25813170" @default.
- W2088717967 hasPublicationYear "2015" @default.
- W2088717967 type Work @default.
- W2088717967 sameAs 2088717967 @default.
- W2088717967 citedByCount "11" @default.
- W2088717967 countsByYear W20887179672016 @default.
- W2088717967 countsByYear W20887179672017 @default.
- W2088717967 countsByYear W20887179672018 @default.
- W2088717967 countsByYear W20887179672019 @default.
- W2088717967 countsByYear W20887179672021 @default.
- W2088717967 countsByYear W20887179672022 @default.
- W2088717967 countsByYear W20887179672023 @default.
- W2088717967 crossrefType "journal-article" @default.
- W2088717967 hasAuthorship W2088717967A5026006433 @default.
- W2088717967 hasAuthorship W2088717967A5033299377 @default.
- W2088717967 hasAuthorship W2088717967A5053746717 @default.
- W2088717967 hasAuthorship W2088717967A5057876539 @default.
- W2088717967 hasAuthorship W2088717967A5069718159 @default.
- W2088717967 hasAuthorship W2088717967A5083431318 @default.
- W2088717967 hasConcept C120665830 @default.
- W2088717967 hasConcept C121332964 @default.
- W2088717967 hasConcept C130188946 @default.