Synthesis, Single crystal X-ray, DFT, Hirshfeld Surface and molecular docking studies of 9-(2,4-dichlorophenyl)-4a-hydroxy-tetramethyl-octahydro-1H-xanthene-1,8(2H)-dione.

[1]  Meenakshi Singh,et al.  Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine , 2022, Polycyclic Aromatic Compounds.

[2]  Meenakshi Singh,et al.  Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, Molecular docking and dynamics simulation studies on Pyridine-2,6-dicarbonyl dichloride , 2022, Journal of Molecular Structure.

[3]  Meenakshi Singh,et al.  Experimental Spectroscopic, Quantum Computational, Hirshfeld Surface, Molecular Docking, and Electronic Excitation Studies on an Antibiotic Agent: SDZ , 2022, Polycyclic Aromatic Compounds.

[4]  Arif Ali,et al.  Synthesis, Crystal Structure, Characterization, Hirshfeld Analysis, Molecular Docking and DFT Calculations of 5-Phenylamino-Isophthalic Acid: A Good NLO Material , 2022, Journal of Molecular Structure.

[5]  S. Srivastava,et al.  Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative , 2022, Polycyclic Aromatic Compounds.

[6]  S. Javed,et al.  Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride , 2022, Journal of Molecular Structure.

[7]  S. Javed,et al.  Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde , 2022, Polycyclic Aromatic Compounds.

[8]  Meenakshi Singh,et al.  Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole , 2021 .

[9]  Meenakshi Singh,et al.  Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method , 2021, Journal of Molecular Liquids.

[10]  S. Javed,et al.  Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate , 2021, Chemical Physics Letters.

[11]  S. Srivastava,et al.  Synthesis, Single Crystal, Characterization and Computational Study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide , 2021, Journal of Molecular Structure.

[12]  Meenakshi Singh,et al.  Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug , 2021, Chemical Physics Letters.

[13]  S. Javed,et al.  Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug , 2021, Journal of Molecular Liquids.

[14]  T. Hökelek,et al.  Metallophthalocyanines derived with phenyl sulfide by bridging triazole using click chemistry: Synthesis, Computational Study, Redox Chemistry and Catalytic Activity , 2021, Journal of Molecular Structure.

[15]  Diogo Santos-Martins,et al.  AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings , 2021, J. Chem. Inf. Model..

[16]  S. Srivastava,et al.  Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one(AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and Molecular Docking studies , 2021 .

[17]  R. Bourzami,et al.  Synthesis, supramolecular structure, spectral properties and correlation between nonlinear optic, thermochemistry and thermal behavior of an α-Hydroxyphosphonate acid ester, dual experimental and DFT approaches , 2021 .

[18]  S. Javed,et al.  Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies , 2021 .

[19]  R. Bourzami,et al.  Solvent and catalyst-free synthesis, corrosion protection, thermodynamic, MDS and DFT calculation of two environmentally friendly inhibitors: Bis-phosphonic acids , 2020 .

[20]  Guangying Chen,et al.  Four New Insecticidal Xanthene Derivatives from the Mangrove-Derived Fungus Penicillium sp. JY246 , 2019, Marine drugs.

[21]  A. Carroll,et al.  Acrotrione: An Oxidized Xanthene from the Roots of Acronychia pubescens. , 2019, Journal of natural products.

[22]  R. Strongin,et al.  Altering Fundamental Trends in the Emission of Xanthene Dyes. , 2019, The Journal of organic chemistry.

[23]  G. Shen,et al.  Palladium–copper catalyzed C(sp3)–C(sp2) bond C–H activation cross-coupling reaction: selective arylation to synthesize 9-aryl-9H-xanthene and 9,9-diaryl-xanthene derivatives , 2016 .

[24]  Weiliang Zhu,et al.  Molecular docking for drug discovery and development: a widely used approach but far from perfect. , 2016, Future medicinal chemistry.

[25]  Jiwon Kim,et al.  Thioxanthenes, chlorprothixene and flupentixol inhibit proton currents in BV2 microglial cells. , 2016, European journal of pharmacology.

[26]  M. Baghayeri,et al.  Facile synthesis and investigation of 1,8-dioxooctahydroxanthene derivatives as corrosion inhibitors for mild steel in hydrochloric acid solution , 2016 .

[27]  J. Miller,et al.  Antimicrobial dihydrobenzofurans and xanthenes from a foliar endophyte of Pinus strobus. , 2015, Phytochemistry.

[28]  Y. Mabkhot,et al.  Novel enaminone derived from thieno [2,3-b] thiene: Synthesis, x-ray crystal structure, HOMO, LUMO, NBO analyses and biological activity , 2015, Chemistry Central Journal.

[29]  J. Jayabharathi,et al.  Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques. , 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[30]  B. Revathi,et al.  Conformational stability, vibrational and NMR analysis, chemical potential and thermodynamical parameter of 3-tert-butyl-4-hydroxyanisole. , 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[31]  S. Muthu,et al.  FTIR and Raman spectra, electronic spectra and normal coordinate analysis of N,N-dimethyl-3-phenyl-3-pyridin-2-yl-propan-1-amine by DFT method. , 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[32]  Bai-Wang Sun,et al.  Co-crystallization of pyridine-2-carboxamide with a series of alkyl dicarboxylic acids with different carbon chain: crystal structure, spectroscopy and Hirshfeld analysis. , 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[33]  E. Fujita,et al.  Kinetic and mechanistic studies of carbon-to-metal hydrogen atom transfer involving Os-centered radicals: evidence for tunneling. , 2014, Journal of the American Chemical Society.

[34]  M. Karabacak,et al.  Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid. , 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[35]  S. Muthu,et al.  Molecular structural, non-linear optical, second order perturbation and Fukui studies of Indole-3-Aldehyde using density functional calculations. , 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[36]  J. Bernstein,et al.  Supramolecular polymorphism of the 1:1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)·(hexamethylenetetraminium). A "failed" crystal engineering attempt. , 2012, Chemical communications.

[37]  Z. Su,et al.  Redox and Photoisomerization Switching the Second-Order Nonlinear Optical Properties of a Tetrathiafulvalene Derivative Across Six States: A DFT Study , 2011 .

[38]  M. Mezei,et al.  Molecular docking: a powerful approach for structure-based drug discovery. , 2011, Current computer-aided drug design.

[39]  Atul Kumar,et al.  Diversity oriented synthesis of benzoxanthene and benzochromene libraries via one-pot, three-component reactions and their anti-proliferative activity. , 2010, Journal of combinatorial chemistry.

[40]  A. Saxena,et al.  Synthesis and in vitro study of 14-aryl-14H-dibenzo[a.j]xanthenes as cytotoxic agents. , 2009, Bioorganic & medicinal chemistry letters.

[41]  S. Muthu,et al.  Vibrational spectra and normal coordinate analysis on structure of nitrazepam , 2008 .

[42]  F. Billes,et al.  Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy-trans-stilbenes and their hydrolytic equilibria. , 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[43]  M. Spackman,et al.  Polymorphism in 3-methyl-4-methoxy-4′-nitrostilbene (MMONS), a highly active NLO material , 2008 .

[44]  A. Abbasi,et al.  9-(2,3-Dichlorophenyl)-4a-hydroxy-3,3,6,6-tetramethyl-4,4a,5,6,9,9a-hexahydro-3H-xanthene-1,8(2H,7H)-dione , 2008, Acta crystallographica. Section E, Structure reports online.

[45]  M. Spackman,et al.  Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces. , 2007, Chemical communications.

[46]  Ben L Feringa,et al.  The art of building small: from molecular switches to molecular motors. , 2007, The Journal of organic chemistry.

[47]  Y. Pei,et al.  A New xanthene from Blumea riparia , 2007 .

[48]  O. Benali,et al.  Hydrazide derivatives as corrosion inhibitors for mild steel in 1 M HCl , 2005 .

[49]  Lijuan Jiao,et al.  A convenient preparation of xanthene dyes. , 2005, The Journal of organic chemistry.

[50]  Alejandro Toro-Labbé,et al.  New dual descriptor for chemical reactivity. , 2005, The journal of physical chemistry. A.

[51]  Haruki Nakamura,et al.  Announcing the worldwide Protein Data Bank , 2003, Nature Structural Biology.

[52]  Robert G. Parr,et al.  Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited , 2000 .

[53]  A. Karpfen,et al.  Molecular Geometries and Vibrational Spectra of Phenol, Benzaldehyde, and Salicylaldehyde: Experimental versus Quantum Chemical Data , 1997 .

[54]  Leo Radom,et al.  Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors , 1996 .

[55]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[56]  Peter Pulay,et al.  The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces , 1992 .

[57]  Reinhard Nesper,et al.  A New Look at Electron Localization , 1991 .

[58]  Axel D. Becke,et al.  A Simple Measure of Electron Localization in Atomic and Molecular-Systems , 1990 .

[59]  M. Tsukazaki,et al.  Regioselective Syntheses of Substituted Thioxanthen- and Selenoxanthen-9-one Derivatives , 1989 .

[60]  G. A. Petersson,et al.  A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements , 1988 .

[61]  H. D. Showalter,et al.  Benzothiopyranoindazoles, a new class of chromophore modified anthracenedione anticancer agents. Synthesis and activity against murine leukemias. , 1988, Journal of medicinal chemistry.

[62]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[63]  T. Lampidis,et al.  Mitochondrial and plasma membrane potentials cause unusual accumulation and retention of rhodamine 123 by human breast adenocarcinoma-derived MCF-7 cells. , 1985, The Journal of biological chemistry.

[64]  W. R. Wadt,et al.  Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi , 1985 .

[65]  K. Terao,et al.  Pyridylseleno group in organic synthesis. Preparation and oxidation of .alpha.-(2-pyridylseleno) carbonyl compounds leading to .alpha.,.beta.-unsaturated ketones and aldehydes , 1984 .

[66]  W. R. Wadt,et al.  Ab initio effective core potentials for molecular calculations , 1984 .

[67]  A. Banerjee,et al.  Chemical aspects of santalin as a histological stain. , 1981, Stain technology.

[68]  Frank Weinhold,et al.  Natural hybrid orbitals , 1980 .

[69]  Heinz Sklenar,et al.  Molecular structure–biological activity relationships on the basis of quantum‐chemical calculations , 1979 .

[70]  G. Saint-Ruf,et al.  SYNTHESIS AND ANTIINFLAMMATORY PROPERTIES OF BIS(2-HYDROXY-1-NAPHTHYL)METHANE DERIVATIVES. I. MONOSUBSTITUTED DERIVATIVES , 1978 .

[71]  M. Catellani,et al.  A Convenient One-Step Synthesis of Xanthene Derivatives , 1974 .

[72]  N. Sarkar,et al.  THE CONDENSATION OF PRIMARY ALCOHOLS WITH RESORCINOL AND OTHER HYDROXY AROMATIC COMPOUNDS , 1925 .