Photovoltaic characteristics of organic heterocyclic 2, 9-dimethyl quinacridone in different solvents using DFT approach
In this work, efforts had been made to develop the photovoltaic utility of 2, 9-dimethyl
quinacridone (2, 9-DMQA) using density functional theory (DFT). Initially, the structural …
quinacridone (2, 9-DMQA) using density functional theory (DFT). Initially, the structural …
Architectural view of flexible aliphatic–OH group coordinated hemi-directed Pb (II)-Salen coordination polymer: synthesis, crystal structure, spectroscopic insights …
We serendipitously designed one novel 1D hetero-binuclear Zn (II)-Pb (II) coordination
polymer, namely [(Zn)(Pb)(L)(η1–NCS)(η1–SCN)] n (1) from Salen ligand (H3L) in the …
polymer, namely [(Zn)(Pb)(L)(η1–NCS)(η1–SCN)] n (1) from Salen ligand (H3L) in the …
Two-photon absorption and optical limiting in 7-diethylamino-4-methyl coumarin
The combined experimental and computational spectroscopic calculations were performed
to analyze the nonlinear optical property of 7-diethylamino-4-methylcoumarin. The band gap …
to analyze the nonlinear optical property of 7-diethylamino-4-methylcoumarin. The band gap …
Experimental and theoretical insights into structural features of methyl (E)-3-(3, 4, 5-trimethoxybenzylidene) dithiocarbazate with molecular docking and ADMET …
A new Schiff base, methyl (E)-3-(3, 4, 5-trimethoxybenzylidene) dithiocarbazte (MTD), was
successfully synthesized from a condensation reaction of methyldithiocarbazate with 3, 4, 5 …
successfully synthesized from a condensation reaction of methyldithiocarbazate with 3, 4, 5 …
Synthesis, crystal structure and vibrational properties studies of 2-((4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl) phenoxy) methyl) benzonitrile and N-(3 …
Q Wu, Y Chen, D Chen, Z Zhou - Journal of Molecular Structure, 2021 - Elsevier
In this present work, the title compounds 2-((4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-
yl) phenoxy) methyl) benzonitrile (A) and N-(3-bromobenzyl)-4-(4, 4, 5, 5-tetramethyl-1, 3, 2 …
yl) phenoxy) methyl) benzonitrile (A) and N-(3-bromobenzyl)-4-(4, 4, 5, 5-tetramethyl-1, 3, 2 …
Design of novel substituted phthalocyanines; synthesis and fluorescence, DFT, photovoltaic properties
Abstract The 4-(2-[3, 4-dimethoxyphenoxy] phenoxy) phthalonitrile was synthesized as the
starting material of new syntheses. Zinc, copper, and cobalt phthalocyanines were achieved …
starting material of new syntheses. Zinc, copper, and cobalt phthalocyanines were achieved …
Hirshfeld surface analysis, experimental and theoretical evaluation of a new monohydrated organic salt of 2-amino-4‑hydroxy-6-methylpyrimidine (AHMP) and 4 …
The organic crystal (AHMP+. AMBA−) of the AHMP and AMBA organic compounds was
successfully synthesized and grown by the slow evaporation solution process. The present …
successfully synthesized and grown by the slow evaporation solution process. The present …
Synthesis, crystal and molecular structures, DFT calculations, spectroscopic (IR, NMR, UV–Vis), vibrational properties and Hirshfeld surface and antitumor activity of …
X Liu, T Liao, N Yang, S Ban, Y Wang, Z Zheng… - Journal of Molecular …, 2024 - Elsevier
In this study, title compounds 1-(cyclopropylsulfonyl)-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-
dioxaborolan-2-yl)-1H-pyrazole (A) and N, N-dimethyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2 …
dioxaborolan-2-yl)-1H-pyrazole (A) and N, N-dimethyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2 …
Investigation on the growth, structural, vibrational, SHG behaviour and DFT studies of imidazolium hydrogen succinate single crystal
AS Raj, S Chinnasami, R Paulraj - Chemical Papers, 2022 - Springer
Good quality NLO single crystal of imidazolium hydrogen succinate was grown by slow
evaporation solution method with deionized water as the solvent. The grown crystal was …
evaporation solution method with deionized water as the solvent. The grown crystal was …
Synthesis, crystal structure, DFT, molecular docking and antitumor activity of 4-(2-chlorobenzyl)-1-(5-fluoro-2-hydroxy-3-((4-methylpiperidin-1-yl) methyl) phenyl)-[1, 2 …
Z Zhou, Q Wu, Z Huang, D Yu, H Lu - Research on Chemical …, 2021 - Springer
In this study, the compound 4-(2-chlorobenzyl)-1-(5-fluoro-2-hydroxy-3-((4-methylpiperidin-1-
yl) methyl) phenyl)-[1, 2, 4] triazolo [4, 3-a] quinazolin-5 (4 H)-one (1) was synthesized for the …
yl) methyl) phenyl)-[1, 2, 4] triazolo [4, 3-a] quinazolin-5 (4 H)-one (1) was synthesized for the …