Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies
نویسندگان
چکیده
منابع مشابه
Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations
In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...
متن کاملquantum chemical modeling of 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: molecular structure, nmr, fmo, mep and nbo analysis based on dft calculations
in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...
متن کاملSynthesis and Leishmanicidal Activity of 1-[5-(5-nitrofuran-2-yl)-1, 3, 4-thiadiazole-2-yl]-4-benzoylepiperazines
A series of (5-nitrofuran-2-yl)-1, 3, 4-thiadiazole-2-yl derivatives 6a–6e have been synthesized and screened for in vitro anti-leishmanial activity against the promastigote form of L. major. The structure of Schiff bases were confirmed by 1H NMR, IR. Screening results indicate that all of the designed and synthesized final compounds (6a-6e) significantly reduced the viability of promastigotes ...
متن کاملSynthesis and Leishmanicidal Activity of 1-[5-(5-nitrofuran-2-yl)-1, 3, 4-thiadiazole-2-yl]-4-benzoylepiperazines
A series of (5-nitrofuran-2-yl)-1, 3, 4-thiadiazole-2-yl derivatives 6a–6e have been synthesized and screened for in vitro anti-leishmanial activity against the promastigote form of L. major. The structure of Schiff bases were confirmed by 1H NMR, IR. Screening results indicate that all of the designed and synthesized final compounds (6a-6e) significantly reduced the viability of promastigotes ...
متن کامل1600 - 5368 1 - ( Azepan - 1 - yl ) - 2 - ( 1 H - indol - 3 - yl ) ethane - 1 , 2 - dione
# 2006 International Union of Crystallography All rights reserved In the crystal structure of the title compound, C16H18N2O2, the indole moiety is nearly planar. The two carbonyl groups are almost perpendicular, with a torsion angle of 105.7 (4) , and the single C—C bond linking the two carbonyl groups is 1.515 (5) Å in length. The molecules are linked together by N—H O intermolecular hydrogen ...
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ژورنال
عنوان ژورنال: Bioinorganic Chemistry and Applications
سال: 2018
ISSN: 1565-3633,1687-479X
DOI: 10.1155/2018/4510648