Journal ArticleDOI
Synthesis, spectral characterization and X-ray crystal structure studies of 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carboxamide: Hirshfeld surface, DFT and thermal analysis
TLDR
In this article, a pyrazole derivative, 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2yl)-4,5-dihydro-1H-pyrazole-1-carboxamide was synthesized and characterized by elemental analysis, FT-IR, NMR ( 1 H and 13 C), MS, UV-visible spectra and finally the structure was confirmed by the single crystal X-ray diffraction studies.About:
This article is published in Journal of Molecular Structure.The article was published on 2018-06-05. It has received 54 citations till now. The article focuses on the topics: Supramolecular chemistry & Pyrazole.read more
Citations
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Design, synthesis, characterization, molecular docking and computational studies of 3-phenyl-2-thioxoimidazolidin-4-one derivatives
TL;DR: In vitro and in vivo anticancer activities of these compounds will be evaluated in future.
Journal ArticleDOI
Corrosion Inhibition of Mild Steel by newly Synthesized Pyrazole Carboxamide Derivatives in HCl Acid Medium: Experimental and Theoretical Studies
Journal ArticleDOI
Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal-A quantum chemical approach
C. Shruthi,V. Ravindrachary,B. Guruswamy,D. Jagadeesh Prasad,Janet Goveas,Karthik Kumara,Neratur Krishnappagowda Lokanath +6 more
TL;DR: In this article, a nonlinear optically active thienyl chalcone, with molecular formula C16H15ClO4S was synthesized by adopting claisen-schimdt condensation reaction method.
Journal ArticleDOI
Synthesis, crystal structure and 3D energy frameworks of ethyl 2-[5-nitro-2-oxopyridine-1(2H)-yl] acetate: Hirshfeld surface analysis and DFT calculations
Karthik Kumara,Fares Hezam Al-Ostoot,Yasser Hussein Eissa Mohammed,Shaukath Ara Khanum,Neratur Krishnappagowda Lokanath +4 more
TL;DR: In this article, the title compound, ethyl 2-[5-nitro-2-oxopyridine-1(2H)-yl] acetate has been synthesized, characterized by NMR, mass spectroscopy and the molecular structure was confirmed by single crystal X-ray diffraction studies.
Journal ArticleDOI
Structural elucidation, theoretical insights and thermal properties of three novel multicomponent molecular forms of gallic acid with hydroxypyridines
K. L. Jyothi,K. L. Jyothi,Karthik Kumara,M.K. Hema,Mahesha,Raj Gautam,T. N. Guru Row,Neratur Krishnappagowda Lokanath +7 more
TL;DR: In this paper, the three distinct molecular crystal forms of gallic acid with hydroxypyridines have been prepared by liquid assisted grinding and slow evaporation of the solvent.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures
Clare F. Macrae,Ian J. Bruno,James A. Chisholm,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Lucia Rodriguez-Monge,Robin Taylor,Jacco van de Streek,Peter A. Wood +9 more
TL;DR: Mercury as discussed by the authors is a crystal structure visualization tool that allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns, as well as the ability to perform packing similarity calculations between structures containing the same compound.
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Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals
TL;DR: In this article, a review of the most promising systematic approaches to resolving this enigma was initially developed by the late M. C. Etter, who applied graph theory to recognize, and then utilize, patterns of hydrogen bonding for the understanding and design of molecular crystals.
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General definition of ring puckering coordinates
Dieter Cremer,John A. Pople +1 more
TL;DR: In this article, a unique mean plane is defined for a general monocyclic puckered ring, which is described by amplitude and phase coordinates which are generalizations of those introduced for cyclopentane by Kilpatrick, Pitzer, and Spitzer.