Substituent Effect on the Electronic Properties and Nature of the W≡C Bond in trans‐Cl(OC)(H3P)3W(≡C‐para‐C6H4X) (X = H, F, SiH3, CN, NO2, SiMe3, CMe3, NH2, NMe2) Complexes: A Computational Quantum Chemistry Study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of The Chinese Chemical Society"
DOI: 10.1002/jccs.201700172
Abstract: In this investigation, we describe substituent effect on the dipole moment, ionization potential, electron affinity, structure, frontier orbitals energy, in the trans-Cl(OC)(H3P)3W(≡C-para-C6H4X) (X = H, F, SiH3, CN, NO2, SiMe3, CMe3, NH2, NMe2) complexes using MPW1PW91 quantum… read more here.
Keywords: substituent effect; h3p para; para c6h4x; chemistry ... See more keywords
Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04824-y
Abstract: The molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules (Disperse Red 1 (DR1) and Disperse Red 73 (DR73)) were analyzed using density functional theory (DFT) and time-dependent density functional theory… read more here.
Keywords: substituent effect; dft; response; effect ... See more keywords
Theoretical exploring of the substituent effect on the NQR and NMR parameters in a platinum-based anticancer drug, trans-(NHC) PtI2 (para-NC5H4X) complex
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-1040-x
Abstract: In this study, quantum chemical calculations using MPW1PW91 method were applied to analyze substituent effect on the 14N NQR and NMR parameters in trans-(NHC) PtI2 (para-NC5H4X); (X = H, F, CHO, COOH, CN, NO2, Me, OH, NH2)… read more here.
Keywords: para nc5h4x; substituent effect; nmr parameters; nqr nmr ... See more keywords
Substituent effect on photophysical properties, crystal structures and mechanochromism of D-π-A phenothiazine derivatives
Sign Up to like & getrecommendations! Published in 2019 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2019.107692
Abstract: Abstract This study aimed to investigate the effect of substituents on the photophysical properties of four 10-ethyl-3-styryl-phenothiazine derivatives with CH3O (PVBMA), COOMe (PVBM), CHO (PVBA), or NO2 (NSP) moieties in solution and in crystal state.… read more here.
Keywords: effect photophysical; substituent effect; crystal structures; photophysical properties ... See more keywords
Substituent Effect in the First Excited Triplet State of Monosubstituted Benzenes
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DOI: 10.1021/acsomega.0c00712
Abstract: The structure of 30 monosubstituted benzenes in the first excited triplet T1 state was optimized with both unrestricted (U) and restricted open shell (RO) approximations combined with the ωB97XD/aug-cc-pVTZ basis method. The substituents exhibited diverse… read more here.
Keywords: state; first excited; substituent effect; excited triplet ... See more keywords
Achieving enhanced ML or RTP performance: alkyl substituent effect on the fine-tuning of molecular packing
Sign Up to like & getrecommendations! Published in 2021 at "Materials Chemistry Frontiers"
DOI: 10.1039/d0qm00576b
Abstract: Mechanoluminescence (ML) and room temperature phosphorescence (RTP) have generally been considered to be highly related to the molecular packing in the solid state; accordingly, the regulation of packing through molecular design is particularly important. Unlike… read more here.
Keywords: rtp performance; substituent effect; rtp; alkyl substituent ... See more keywords
Theoretical Study of Substituent Effect in Aryl Group Migration in (para-C6H4X)Mn(CO)5 Complexes
Sign Up to like & getrecommendations! Published in 2018 at "Russian Journal of Inorganic Chemistry"
DOI: 10.1134/s0036023618070240
Abstract: In this study, we report substituent effect on aryl group migration in (para-C6H4X)Mn(CO)5 complexes using mpw1pw91 quantum chemical calculations. These calculations reveal good linear relationships between barrier energy (ΔE), activation energy (ΔH‡), activation free energy… read more here.
Keywords: substituent effect; c6h4x; aryl group; para c6h4x ... See more keywords
DFT Study on the Substituent Effect of Anticancer Picoline-Diazido-Pt(IV) Compounds
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Oncology"
DOI: 10.3389/fonc.2021.749178
Abstract: The geometric structure of azido Pt(IV) compounds containing picoline was calculated by using density functional theory(DFT) at the LSDA/SDD level. The ESP distribution shows the possible reaction sites of the compounds. In addition, the frequency… read more here.
Keywords: dft study; anticancer picoline; study substituent; effect anticancer ... See more keywords
Substituent effect on TADF properties of 2-modified 4,6-bis(3,6-di-tert-butyl-9-carbazolyl)-5-methylpyrimidines
Sign Up to like & getrecommendations! Published in 2022 at "Beilstein Journal of Organic Chemistry"
DOI: 10.3762/bjoc.18.52
Abstract: The interest in organic materials exhibiting thermally activated delayed fluorescence (TADF) significantly increased in recent years owing to their potential application as emitters in highly efficient organic light emitting diodes (OLEDs). Simple modification of the… read more here.
Keywords: tadf; effect tadf; tadf properties; properties modified ... See more keywords