Related references
Note: Only part of the references are listed.Synthesis and comprehensive spectroscopic (X-ray, NMR, FTIR, UV-Vis), quantum chemical and molecular docking investigation of 3-acetyl-4-hydroxy-2-oxo-2H-chromen-7-yl acetate
Ziko B. Milanovic et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Synthesis, structural characterization, biological activity and molecular docking study of 4,7-dihydroxycoumarin modified by aminophenol derivatives
Ziko B. Milanovic et al.
COMPTES RENDUS CHIMIE (2021)
Theoretical calculations of 1H NMR chemical shifts for nitrogenated compounds in chloroform solution
Haroldo C. Da Silva et al.
CHEMICAL PHYSICS (2020)
NMR Calculations with Quantum Methods: Development of New Tools for Structural Elucidation and Beyond
Maribel O. Marcarino et al.
ACCOUNTS OF CHEMICAL RESEARCH (2020)
PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative
S. Sevvanthi et al.
HELIYON (2020)
FT-IR, FT-Raman, UV-Vis, NMR and structural studies of carquejyl acetate, a distinctive component of the essential oil from Baccharis trimera (less.) DC. (Asteraceae)
Manuel Minteguiaga et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5,6-dihydrobenzo [h] quinoline-3-carbonitrile
Serap Uzun et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
Catalytic Enantioselective Cyclopropanation of α-Fluoroacrylates: An Experimental and Theoretical Study
Amandine Pons et al.
ACS CATALYSIS (2019)
Synthesis, characterization and biological investigation of glycine-based sulfonamide derivative and its complex: Vibration assignment, HOMO - LUMO analysis, MEP and molecular docking
Parvaneh Shafieyoon et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
DFT and vibrational spectroscopy study of 1-butyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid
Jonas Kausteklis et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
Spectroscopic and theoretical investigation of the potential anti-tumor and anti-microbial agent, 3-(1-((2-hydroxyphenyl)amino)ethylidene) chroman-2,4-dione
Edina H. Avdovic et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2019)
Preparation of novel side-chain fluoroalkyl polyether oligomers with terminal acrylate for emulsion copolymerization and application on cotton fabric finishing
Yakun Zong et al.
CHEMICAL PAPERS (2019)
Structural features of 7-methoxy-5-methy1-2-(pyridin-3-y1)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)
Mustafa Kemal Gumus et al.
JOURNAL OF MOLECULAR STRUCTURE (2018)
Experimental and theoretical elucidation of structural and antioxidant properties of vanillylmandelic acid and its carboxylate anion
Dusan Dimic et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2018)
Fluorinated bis-GMA as potential monomers for dental restorative composite materials
Rohit Srivastava et al.
EUROPEAN POLYMER JOURNAL (2017)
FT-IR, micro-Raman and UV-vis spectroscopic and quantum chemical calculation studies on the 6-chloro-4-hydroxy-3-phenyl pyridazine compound
Ebru Karakas Sarikaya et al.
JOURNAL OF MOLECULAR STRUCTURE (2017)
Theory guided systematic molecular design of benzothiadiazole-phenazine based self-assembling electron-acceptors
Dong-Chan Lee et al.
RSC ADVANCES (2017)
Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography
Sharon E. Ashbrook et al.
CHEMICAL COMMUNICATIONS (2016)
The unravelling of the complex pattern of tyrosinase inhibition
Batel Deri et al.
SCIENTIFIC REPORTS (2016)
Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one
Yusuf Sert et al.
JOURNAL OF SPECTROSCOPY (2016)
PREDICTION OF THE BIOLOGICAL ACTIVITY SPECTRA OF ORGANIC COMPOUNDS USING THE PASS ONLINE WEB RESOURCE
D. A. Filimonov et al.
CHEMISTRY OF HETEROCYCLIC COMPOUNDS (2014)
Molecular structure, experimental and theoretical 1H and 13C NMR chemical shift assignment of cyclic and acyclic α,β-unsaturated esters
Norma N. Buceta et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2014)
Fluorinated poly(meth)acrylate: Synthesis and properties
Wenqiang Yao et al.
POLYMER (2014)
Electrochemical and spectroscopic characteristics of p-acryloyloxybenzoyl chloride and p-acryloyloxybenzoic acid and antimicrobial activity of organic compounds
I. Cakir et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods
N. R. Sheela et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
Vibrational frequency analysis, FT-IR and Laser-Raman spectra, DFT studies on ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate
Yusuf Sert et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
FT-IR, HF and DFT structural, vibrational analysis of 5-chloro-3-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule
Erol Tasal et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
Ethyl (2E)-2-cyano-3-(4-methoxyphenyl)acrylate
P. A. Suchetan et al.
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE (2013)
Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
M. Karabacak et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
Spectroscopic (FT-IR, FT-Raman and H-1 and C-13 NMR) and theoretical in MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels study of benzenesulfonic acid and alkali metal benzenesulfonates
G. Swiderski et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
Experimental and theoretical approaches for identification of p-benzophenoneoxycarbonylphenyl acrylate
F. Karaboga et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
Vibrational energy distribution analysis (VEDA): Scopes and limitations
Michal H. Jamroz
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
Molecular structure of 4-benzoyl-3-ethylcarboxylate 1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole: A combined experimental and theoretical study
Ersin Inkaya et al.
JOURNAL OF MOLECULAR STRUCTURE (2012)
Conformational stability, vibrational spectral studies, HOMO-LUMO and NBO analyses of 2-hydroxy-4-methyl-3-nitropyridine and 2-hydroxy-4-methyl-5-nitropyridine based on density functional theory
V. Balachandran et al.
JOURNAL OF MOLECULAR STRUCTURE (2012)
Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid
S. Subashchandrabose et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)
Single stranded helical chains of C-H•••π interactions further connected by halogen-halogen interactions of type I to construct supramolecular structure of (E)-5-(diethylamino)-2-[(4-iodophenylimino)methyl]phenol compound
Gokhan Kastas et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)
First Structures of an Active Bacterial Tyrosinase Reveal Copper Plasticity
Mor Sendovski et al.
JOURNAL OF MOLECULAR BIOLOGY (2011)
1H and 13C NMR chemical shift assignments of spiro-cycloalkylidenehomo- and methanofullerenes by the DFT-GIAO method
L. M. Khalilov et al.
MAGNETIC RESONANCE IN CHEMISTRY (2011)
Spectroscopic, electronic structure and natural bond orbital analysis of o-fluoronitrobenzene and p-fluoronitrobenzene: A comparative study
V. Arjunan et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2011)
Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading
Oleg Trott et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates
I. Degirmenci et al.
MACROMOLECULES (2009)
Fluoropolymers as low-surface-energy tooth coatings for oral care
David Churchley et al.
INTERNATIONAL JOURNAL OF PHARMACEUTICS (2008)
Improvements in morphological and electro-optical properties of polymer-dispersed liquid crystal grating using a highly fluorine-substituted acrylate monomer
Zhigang Zheng et al.
LIQUID CRYSTALS (2008)
The role of nanoscale topography on super-hydrophobicity: a study of fluoro-based polymer film on vertical carbon nanotubes
A. R. Phani et al.
JOURNAL OF EXPERIMENTAL NANOSCIENCE (2007)
DFT calculations for the structure and properties of polychlorodibenzo-para-dioxine anion-radicals
Yu. A. Borisov et al.
JOURNAL OF STRUCTURAL CHEMISTRY (2005)
Molecular aggregation structure and surface properties of poly(fluoroalkyl acrylate) thin films
K Honda et al.
MACROMOLECULES (2005)
New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ξ basis set 6-311+G(d,p)
MP Andersson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
A theoretical study of the fluorine valence shell in methyl fluoride
N Castillo et al.
CHEMICAL PHYSICS LETTERS (2005)
Preparation and properties of methyl methacrylate and fluoroacrylate copolymers for plastic optical fiber cladding
DI Choi et al.
JOURNAL OF APPLIED POLYMER SCIENCE (2004)
Acrylic monomers and polymers with perfluoroalkylated biphenyl side groups: synthesis and phase transitions
PC Hartmann et al.
JOURNAL OF FLUORINE CHEMISTRY (2004)
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory
C Benzi et al.
MAGNETIC RESONANCE IN CHEMISTRY (2004)
Diastereoselective Diels-Alder reactions of α-fluorinated α,β-unsaturated carbonyl compounds:: Chemical consequences of fluorine substitution.: 2.
M Essers et al.
JOURNAL OF ORGANIC CHEMISTRY (2002)
Solubility and diffusivity of sodium chloride in phase-separated block copolymers of poly(2-dimethylaminoethyl methacrylate), poly (1,1'-dihydroperfluorooctyl methacrylate) and poly(1,1,2,2-tetrahydroperfluorooctyl acrylate)
K Nagai et al.
POLYMER (2001)
Synthesis and structure characterization of liquid crystalline polyacrylates with unconventional fluoroalkylphenyl mesogens
L Andruzzi et al.
MACROMOLECULES (2001)
Evaluation of fluorinated polymers as coronary stent coating
I Verweire et al.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN MEDICINE (2000)
The orientation of semifluorinated alkanes attached to polymers at the surface of polymer films
J Genzer et al.
MACROMOLECULES (2000)