Journal ArticleDOI
Molecular structure, vibrational spectra and DFT computational studies of melaminium N-acetylglycinate dihydrate
TLDR
In this paper, the structure optimization of Melaminium N -acetylglycinate dihydrate with the aid of density functional method (B3LYP) was performed at 6-311++G(d,p) level of theory.About:
This article is published in Journal of Molecular Structure.The article was published on 2016-10-05. It has received 10 citations till now. The article focuses on the topics: Molecular orbital & Molecular geometry.read more
Citations
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Synthesis, characterization, pharmacological and computational studies of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole incorporated azo dyes
M.R. Maliyappa,Jathi Keshavayya,N.M. Mallikarjuna,P. Murali Krishna,N. Shivakumara,Telkar Sandeep,Krishnamurty Sailaja,Mohammed Azeezulla Nazrulla +7 more
TL;DR: In this paper, the synthesis of five novel heterocyclic azo dyes (4a-4e) through conventional diazo-coupling reaction of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole with various coupling compounds at 0-5
Journal ArticleDOI
Synthesis, characterization, computational and biological studies of nitrothiazole incorporated heterocyclic azo dyes
TL;DR: In this article, the authors reported four azo dyes having a heterocyclic framework derived from 2-amino-5-nitrothiazole by a traditional diazo-coupling method in an acidic medium using four different coupling components.
Journal ArticleDOI
Spectroscopic characterization and binding interaction of heavy metal onto the surface receptor of the azobenzene: DFT and experimental approach
Marwa Chaabene,Soumaya Agren,Jamal El Haskouri,Abdul-Rahman Allouche,Lahcini Mohamed,Rafik Ben Chaâbane,Mohamed Hassen V Baouab +6 more
TL;DR: In this paper, the azobenzene 1-arylazo-2-naphthol has been synthesized and characterized by elemental analysis, 1H NMR, IR and UV-Vis spectroscopies using both experimental and theoretical methods.
Journal ArticleDOI
Synthesis, structural characterization, docking simulation and in vitro antiproliferative activity of the new gold(III) complex with 2-pyridineethanol.
Magdalena Malik,Dariusz C. Bieńko,Urszula K. Komarnicka,Agnieszka Kyzioł,Magdalena Dryś,A. Świtlicka,Edyta Dyguda-Kazimierowicz,Wiktoria Jedwabny +7 more
TL;DR: The results from modeling docking simulations indicate that the title complex exerts anticancer effects in vitro based on different mechanisms of action to compare with cisplatin.
Journal ArticleDOI
Single crystal X-ray diffraction, spectral characterization, evaluation of electronic and chemical reactivity of tert-butylammonium N-acetylglycinate monohydrate - A DFT study
K. Senthilkumar,K. Senthilkumar,N. Kanagathara,V. Natarajan,V. Ragavendran,T. Srinivasan,Mariusz K. Marchewka +6 more
TL;DR: In this article, a new crystalline organic complex -TBANAG has been grown and it's structural, spectral and other properties are studied by both experimental and theoretical approach The tert-butylammonium N-acetylglycinate monohydrate (TBANagh) crystallizes in centro symmetric space group P-1 with lattice parameters a.
References
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Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Journal ArticleDOI
Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds
TL;DR: The average lengths of bonds involving the elements H, B, C, N, O, F, Si, P, S, Cl, As, Se, Br, Te, and l in organic compounds are reported in this article.
Journal ArticleDOI
Absolute hardness: companion parameter to absolute electronegativity
Robert G. Parr,Ralph G. Pearson +1 more
TL;DR: In this paper, a property called absolute hardness eta is defined for neutral and charged species, atomic and molecular, for both hard and soft acids and bases, by making use of the hypothesis that extra stability attends bonding of A to B when the ionization potentials of A and B in the molecule are the same.
Book
Principles of Biochemistry
TL;DR: The third edition, coming ten years after the first, emphasizes both the flowering of biochemical research and the prodigious effort by busy teachers and scientists to keep up to date this popular text and reference.
Journal ArticleDOI
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.