Computational study of non-linear optical and electrical properties of 1, 3-dinitropyrene
This study aims to explore the optoelectronic properties of a pyrene derivative 1, 3-
dinitropyrene using density functional theory to determine molecular electrostatic potential …
dinitropyrene using density functional theory to determine molecular electrostatic potential …
Quantum chemical designing of indolo [3, 2, 1-jk] carbazole-based dyes for highly efficient nonlinear optical properties
In this work, we designed series of indolo [3, 2, 1-jk] carbazole based donor-π-acceptor
organic dyes S1-S8 by modifying the π-bridge of experimentally synthesized dye IC-2 in …
organic dyes S1-S8 by modifying the π-bridge of experimentally synthesized dye IC-2 in …
Efficient synthesis, spectroscopic characterization, and nonlinear optical properties of novel salicylaldehyde-based thiosemicarbazones: experimental and theoretical …
Currently, we reported the synthesis of six novel salicylaldehyde-based thiosemicarbazones
(BHCT1–HBCT6) via condensation of salicylaldehyde with respective thiosemicarbazide …
(BHCT1–HBCT6) via condensation of salicylaldehyde with respective thiosemicarbazide …
Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies
Kee** in view the therapeutic importance of ureases due to its involvement in different
pathological conditions, its inhibition was investigated by newly synthesized …
pathological conditions, its inhibition was investigated by newly synthesized …
Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies
The indole derivatives have been getting immense interest to possess diverse applications
in different fields. In present investigation, four novel indole based derivatives namely; 4, 6 …
in different fields. In present investigation, four novel indole based derivatives namely; 4, 6 …
Structural parameters, electronic, linear and nonlinear optical exploration of thiopyrimidine derivatives: A comparison between DFT/TDDFT and experimental study
The pyrimidine ring is significantly distributed in nature due to its existence in
deoxyribonucleic acid (DNA) and ribonucleic acid (RNA) as nitrogenous bases. The …
deoxyribonucleic acid (DNA) and ribonucleic acid (RNA) as nitrogenous bases. The …
Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube
Density functional theory (DFT) is used to examine the formation possibility of a stable
interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum …
interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum …
Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis
Indole base derivatives have always been attractive to chemists due to diverse biological,
industrial and optical applications. Novel indole based imines 6a-d [N-substitutedphenyl (4 …
industrial and optical applications. Novel indole based imines 6a-d [N-substitutedphenyl (4 …
An efficient synthesis, spectroscopic characterization, and optical nonlinearity response of novel salicylaldehyde thiosemicarbazone derivatives
In this study, seven derivatives of salicylaldehyde thiosemicarbazones (1–7) were
synthesized by refluxing substituted thiosemicarbazide and salicylaldehyde in an ethanol …
synthesized by refluxing substituted thiosemicarbazide and salicylaldehyde in an ethanol …
Single-crystal investigation, Hirshfeld surface analysis, and DFT study of third-order NLO properties of unsymmetrical acyl thiourea derivatives
In the current research work, unsymmetrical acyl thiourea derivatives, 4-((3-
benzoylthioureido) methyl) cyclohexane-1-carboxylic acid (BTCC) and methyl 2-(3 …
benzoylthioureido) methyl) cyclohexane-1-carboxylic acid (BTCC) and methyl 2-(3 …