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کلمات کلیدی: NBO


موارد یافت شده: 41

1 - Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates (چکیده)
2 - Evaluation of N—H···S and N—H···π interactions in O,Oʹ-diethyl N-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies (چکیده)
3 - Molecular structure, spectroscopic studies, and coppereoxygen bond strength of a-methyl and a-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach (چکیده)
4 - Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study) (چکیده)
5 - A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes (چکیده)
6 - Two new phosphinic amides: Synthesis, crystal structure, and theoretical study of hydrogen bonding (چکیده)
7 - A theoretical study of intramolecular H‒ bonding and metal‒ ligand interactions in some complexes with bicyclic guanidine ligands (چکیده)
8 - Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate (چکیده)
9 - (Vibrational spectra, normal coordinate analysis, and conformation of bis(a-cyanoacetylacetonato) Cu(II (چکیده)
10 - Isomerism and Hydrogen Bonding in the Cis-enol Forms of 1-(n-pyridyl)butane-1,3-diones: A Theoretical Study (چکیده)
11 - Vibrational spectra of a-bromo and a-chloro derivatives of tris(acetylacetonato)chromium(III (چکیده)
12 - Synthesis, spectroscopic investigations and computational study of monomeric and dimeric structures of 2-methyl-4-quinolinol (چکیده)
13 - (2-Aminopyrimidine- κ N 1 )aqua(pyridine-2,6-dicarboxylato- κ 3 O 2 , N,O 6 )copper(II): X-ray and DFT calculated structure (چکیده)
14 - Configurational study of amino-functionalized silica surfaces: A density functional theory modeling (چکیده)
15 - Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione (چکیده)
16 - Cyclic Nanostructures of Tungsten Oxide (WO3)n (n=2-6) As NOx Gas Sensor; A Theoretical Study (چکیده)
17 - N-bromosuccinimide (NBS)-promoted, threecomponent synthesis of a,b-unsaturated isoxazol-5(4H)- ones, and spectroscopic investigation and computational study of 3-methyl-4-(thiophen-2-ylmethylene)isoxazol- 5(4H)-one (چکیده)
18 - A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin (چکیده)
19 - Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 2-trifluoroacetylphenol (چکیده)
20 - Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study (چکیده)
21 - Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study (چکیده)
22 - QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate (چکیده)
23 - Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane (چکیده)
24 - Quantum Chemistry Aspects of the Solvent Effects on the Ene Reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-Methyl-2-butene (چکیده)
25 - DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand (چکیده)
26 - Metal-Ligand Bond Vibrations In Alkaline Earth Metal Acetylacetonates (چکیده)
27 - Density of States and Natural Bond Orbital Analysis on the NO Degradationon the Tungsten OxideSurface (چکیده)
28 - Conformational analysis, intramolecular hydrogen bonding, and vibrational assignment of 4,4-dimethyl-1-phenylpentane-1,3-dione (چکیده)
29 - Ab initio study of ion replacement in Spinach plastocyanin protein (چکیده)
30 - NBO Analysis of Fe (III)-salen and Fe (III)-salen-like complexes as potent anticancer agents (چکیده)
31 - Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters (چکیده)
32 - DFT calculations and NBO analysis on stability of cis and trans isomers of bis(4-amino-3-penten-2-onato)nickel(II) (چکیده)
33 - A theoretical study of RNA base pairs: Conformational and kinetic study of Uracil (چکیده)
34 - Influence of Hydrophobic amino acid side groups on the acidity of aromatic imidazole ring of Histidine: A theoretical study (چکیده)
35 - Structure and Vibrational assignment of 3,4-diacetyl-2,5-hexanedione (چکیده)
36 - Vibrational Assignment of Trifluorobenzoylacetone (چکیده)
37 - Vibrational assignment of dibenzoylmethane. A density functional theoretical study (چکیده)
38 - Structure and vibrational assignment of 3-nitro-2,4-pentanedione: A densityfunctional theoretical study (چکیده)
39 - Hydrogen bond strength and vibrational assignment of the enolform of 3-(phenylthio)pentane-2,4-dione (چکیده)
40 - Intramolecular hydrogen bonding in 3-Methylthio-pentane-2,4-dione (چکیده)
41 - Structure and vibrational assignment of the enol form of 3-chloro-pentane-2,4-dione (چکیده)