Journal ArticleDOI
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline.
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TLDR
The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2014-01-24. It has received 85 citations till now. The article focuses on the topics: Polarizable continuum model & Molecular geometry.read more
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A novel high performance nano chemosensor for copper (II) ion based on an ultrasound-assisted synthesized diphenylamine-based Schiff base: Design, fabrication and density functional theory calculations
TL;DR: A novel high selective colorimetric chemosensor based on a nano diphenyl-based Schiff base (H2L) that exhibited binding-induced color changes from yellow to pink and practically no interference in the presence of other metal ions, i.e., Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Zn2+, Cd2+, Hg2+, Pb2+, Mg2+ and Ca2+.
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DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol.
Ersin Temel,Can Alaşalvar,Halil Gökce,Aytaç Güder,Çiğdem Albayrak,Yelda Bingöl Alpaslan,Gökhan Alpaslan,Nefise Dilek +7 more
TL;DR: CPMD has effective FRAP, HPSA, FRSA and FICA, when compared with standards, and antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods.
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Spectroscopic (FT–IR and UV–Vis) and theoretical (HF and DFT) investigation of 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline
TL;DR: In this paper, the title compound, 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline, C13H12N2O2S, has been synthesized and characterized by FT-IR and UV-Vis spectrum.
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Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione
Rachana Joshi,Nidhi Pandey,Swatantra Kumar Yadav,Ragini Tilak,Hirdyesh Mishra,Sandeep Pokharia +5 more
TL;DR: In this paper, a density functional theory (DFT) based electronic structure calculations were accomplished at B3LYP/6-311++G(d,p) level of theory.
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Synthesis, spectroscopic characterization and DFT calculations of novel Schiff base containing thiophene ring
TL;DR: In this article, a new Schiff base derivative, 2-[(2-hydroxy-5-thiophen-2-yl-benzylidene)-amino]-6-methyl-benzoic acid (5), which has a thiophene ring and N, O donor groups, was successfully prepared by the condensation reaction of 2.
References
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ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Book
Spectrometric identification of organic compounds
TL;DR: In this paper, a sequence of procedures for identifying an unknown organic liquid using mass, NMR, IR, and UV spectroscopy is presented, along with specific examples of unknowns and their spectra.
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Density-Functional Theory for Time-Dependent Systems
Erich Runge,E. K. U. Gross +1 more
TL;DR: In this article, a time-dependent version of density functional theory was proposed to deal with the non-perturbative quantum mechanical description of interacting many-body systems moving in a very strong timedependent external field.
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A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
TL;DR: In this paper, a new integral equation formulation of the polarizable continuum model (PCM) is presented, which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids, intrinsically anisotropic medialike liquid crystals and solid matrices, or ionic solutions.