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کلمات کلیدی: Hydrogen bond


موارد یافت شده: 151

1 - The synergistic co-operation of N—H...O=P hydrogen bonds and C—H...OX weak intermolecular interactions (X is =P or —C) in the (CH3O)2P(O)(NH–NHC6F5) amidophosphoester: a combined X-ray crystallographic and theoretical study (چکیده)
2 - Synthesis, Crystal Structure and Hirshfeld Surface (HS) Analysis of Two New Phosphoric Triamides: A Comparison of HSs for Structures with Different Molecular Assemblies (چکیده)
3 - Theoretical study on ionic liquids based on DBUH + : Molecular engineering and hydrogen bond evaluation (چکیده)
4 - Dicyclohexylammonium O,O’-Diphenyl Phosphate, [-C6H11-2NH2][-C6H5O-2P-O--O-]: Spectroscopic Study, Crystal Structure, and Hirshfeld Surface Analysis (چکیده)
5 - Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations (چکیده)
6 - A survey of interactions in crystal structures of pyrazine-based compounds (چکیده)
7 - Molecular structure and intramolecular hydrogen bond strength of 3-methyl-4-amino-3-penten-2-one and its NMe and N-Ph substitutions by experimental and theoretical methods (چکیده)
8 - Two single-enantiomer amidophosphoesters: a database study on the chirality of (O)2P(O)(N)-based structures (چکیده)
9 - A combined X-ray crystallography and theoretical study of N—H…OX (X is ═P and —C) hydrogen bonds in two new structures with a (C—O)2(N)P(═Y)(Y is O and S) skeleton (چکیده)
10 - Modeling of the Functionalized Gold Nanoparticle Aggregation in the Presence of Dopamine: A Joint MD/QM Study (چکیده)
11 - Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates (چکیده)
12 - Drug-DNA interaction, A joint DFT-D3/MD study on the Safranal as an anticancer and DNA nanostructure model (چکیده)
13 - Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring in some β-diketones and schiff bases (چکیده)
14 - DFT studies on the structure and intramolecular hydrogen bond strength in 1, 2-dibenzoylcyclopentadiene (چکیده)
15 - Intramolecular hydrogen bond strength of 3-methyl-4-amino-3-penten-2-one, an experimental approach (چکیده)
16 - Tautomerism, molecular structure, intramolecular hydrogen bond, and tautomery equilibrium of α-methyl and ethyl substituted 4-amino-3-penten-2-one; A theoretical study (چکیده)
17 - An eight-coordinate zinc complex containing the highly pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvothermal synthesis, supramolecular structure and CSD studies (چکیده)
18 - The synergistic cooperation of NH…O and CH…O hydrogen bonds in the structures of three new phosphoric triamides (چکیده)
19 - Magnetic field effect on the structural properties of a peptide model: Molecular dynamics simulation study (چکیده)
20 - Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study) (چکیده)
21 - Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones (چکیده)
22 - Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1- phenyl-1,3-butanedione; Experimental and theoretical studies (چکیده)
23 - A catalyst-free and green method for synthesis of 9-substituted-9H-diuracilopyrans in magnetized water: experimental aspects and molecular dynamics simulation (چکیده)
24 - Structure, vibrational analysisi and intramolecular hydrogen bond strength of some 4-amino-3-penten-2-one derivatives (چکیده)
25 - The First C(O) NHP (O)- based Phosphoric Triamide Structure With an N–H ••• π Hydrogen Bonding: A Combination of X-ray Crystallography And Theoretical Study to Evaluate The Strength of Hydrogen Bonds (چکیده)
26 - Synthesis, crystal structure and Hirshfeld surface analysis of rac-(C6H5O)(cyclo-C6H11NH)P(O)NH(2, 2 (CH3)2C3H4)NHP(O)(OC6H5)(NH-cyclo-C6H11) mixed-amidophosphinate (چکیده)
27 - Synthesisand X-Ray Crystal Structure of (C6H5C(O)NH)P(O)(NHC6H4-4-Cl)2, (CH3)2NC(O)H (چکیده)
28 - A new phosphoric triamide structure: (CH2FC(O)NH)P(O)(NHC6H4-4-CH3)2 (چکیده)
29 - A new Z′ = (2 +0.5 +0.5) amidophosphoester structure: Hirshfeld surface analysis of symmetry- independent molecules (چکیده)
30 - The Structural Study of [2-Cl-C6H4C(O)NH]P(O)[NHC6H4-4-CH3]2 (چکیده)
31 - The first coordination compounds of OP[NC4H8O]3 phosphoric triamide ligand: structural study and Hirshfeld surface analysis of SnIV and MnII complexes (چکیده)
32 - Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anticancer and DNA nanostructure model (چکیده)
33 - Extensive analysis of N—H…O hydrogen bonding in four classes of phosphorus compounds: a combined experimental and database study (چکیده)
34 - Two new phosphinic amides: Synthesis, crystal structure, and theoretical study of hydrogen bonding (چکیده)
35 - Conformational Analysis and Intramolecular Hydrogen Bonding in 4-Butylmino-3-Penten-2-One (چکیده)
36 - Structure and hydrogen bond strength of the enol form of Furoylacethylacetone (چکیده)
37 - The role of hydrogen bond interaction on molecular orientation of alkanolamines through temperature and pressure variation: A mixed molecular dynamics and quantum mechanics study (چکیده)
38 - Structural properties of quercetin by molecular dynamics simulation (چکیده)
39 - Glucose Derivatives Substitution and Cyclic peptide Diameter Effects on the Stability of the Self-Assembled Cyclic Peptide Nanotubes; a Joint QM/MD Study (چکیده)
40 - 2-Prenylated m -Dimethoxybenzenes as Potent Inhibitors of 15-Lipoxygenase: Inhibitory Mechanis m and SAR studies (چکیده)
41 - A theoretical study of intramolecular H‒ bonding and metal‒ ligand interactions in some complexes with bicyclic guanidine ligands (چکیده)
42 - NCI concept as a powerful tool to investigate the origin of Diels–Alder reaction accelerating inside the self-assembled softball nanoreactor (چکیده)
43 - Three new [3-NO2-C6H4C(O)NH]P(O)[NRR']2 (NRR' = N(C2H5)(C6H11), NC4H8O & NC5H9-4-CH3) phosphoric triamide structures (چکیده)
44 - Isomerism and Hydrogen Bonding in the Cis-enol Forms of 1-(n-pyridyl)butane-1,3-diones: A Theoretical Study (چکیده)
45 - CONFORMATIONAL ANALYSIS AND INTRAMOLECULAR HYDROGEN BONDING IN HEPTANE-3-AMINO-5-ONE (چکیده)
46 - Study of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations (چکیده)
47 - The effect of unconventional hydrogen bonding in the stability of keto forms of 2-Bromo-1,3-diphenylpropane-1,3-dione (چکیده)
48 - Syntheses and structures of four new mixed-amide phosphoric triamides (چکیده)
49 - Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations (چکیده)
50 - Structural and Dynamic Investigation of [EMIM]+[PF6]-Electrolyte: An Atomistic Simulation (چکیده)
51 - Normal coordinate analysis, hydrogen bonding, and conformation analysis of heptane-3,5-dione (چکیده)
52 - Theoretical Design of the Cyclic Lipopeptide Nanotube as a Molecular Channel in the Lipid Bilayer, Molecular Dynamics and Quantum Mechanics Approach (چکیده)
53 - Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism (چکیده)
54 - The first mixed-ligand coordination compound involving 8-aminoquinoline and pyridine-2,6-dicarboxylate: Synthesis, X-ray crystal structure, and DFT studies (چکیده)
55 - Synthesis and characterization of three new amido-phosphate salts with a C(O)NHP(O)(O)-[N] skeleton (چکیده)
56 - Nature of substituent effects on intramolecular hydrogen bonding of 3-amino-1- phenyl-2-buten-1-one derivatives by density functional theory (DFT) calculations and NMR spectroscopy (چکیده)
57 - Theoretical and spectroscopic study on intramolecular hydrogen bonding of 4- amino-3-penten-2-one derivatives (چکیده)
58 - Synthesis, spectroscopic investigations and computational study of monomeric and dimeric structures of 2-methyl-4-quinolinol (چکیده)
59 - Tautomerism, conformational analysis, and spectroscopy studies of 3-bromo-pentane-2,4-dione (چکیده)
60 - A Combined Molecular Dynamic and Quantum Mechanic Study of the Solvent and Guest Molecule Effect on the Stability and Length of Heterocyclic Peptide Nanotube (چکیده)
61 - Exploring the influence of crystal environment on the geometry of bis(pyridine-2,6-dicarboxylato) chromium (III) anionic complexes containing various cationic moieties: Synthesis, structures and Hirshfeld surface analysis (چکیده)
62 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
63 - Vibrational assignments and proton tunneling studies of pyrimidine-pyrimidinium complex (چکیده)
64 - Two new thiophosphoramide structures: N,N',N"-tricyclohexylphosphorothioic triamide and O,O'-diethyl (2-phenylhydrazin-1-yl)thiophosphonate (چکیده)
65 - Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione (چکیده)
66 - Molecular Dynamics Simulation of CO2-MEA Mixtures: Structural View (چکیده)
67 - Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 2-trifluoroacetylphenol (چکیده)
68 - Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study (چکیده)
69 - Molecular crowding effects on conformation and stability of G-quadruplex DNA structure: Insights from molecular dynamics simulation (چکیده)
70 - Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione (چکیده)
71 - QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate (چکیده)
72 - Conformational switch of insulin-binding aptamer into G-quadruplex induced by K+ and Na+: an experimental and theoretical approach (چکیده)
73 - Molecular Structure and Intramolecular hydrogen bonding of 4-phenyliamino-3-penten-2-one and its para substitutions (چکیده)
74 - Structure And Vibrational Analysis Of Ethyl 3-Amino-2-Butenoate (چکیده)
75 - Molecular structure and intramolecular hydrogen bonding of Heptane-3,5-dione. A DFT study (چکیده)
76 - Cis-enol conformers and intramolecular hydrogen bond strength of 2,6-Dimethyl-3,5-heptanedione (چکیده)
77 - Cis-enol conformational stability, Molecular structure, and intramolecular hydrogen bonding of 5,5-Dimethyl hexane-2,4 dione. A density functional theoretical study (چکیده)
78 - INTRAMOLECULAR HYDROGEN BONDING AND KETO CONTENT IN α-HALO SUBSTITUTED 1,1,1-TRIFLUORO -5,5-DIMETHYL-2,4-HEXANDIONE (چکیده)
79 - Molecular Structure, and Intramolecular Hydrogen Bonding of Thenoyltrifluoroacetone (چکیده)
80 - Vibrational assignment and structure of trifluorobenzoylacetone: A density functional theoretical study (چکیده)
81 - New rac-XP(O)(OC6H5)(NHC6H4-p-CH3) [X = N(CH3)(cyclo-C6H11) and NH(C3H5)] and rac-(C6H5CH2NH)-P(O)(OC6H5)(NH-cyclo-C6H11) mixed-amide phosphinates (چکیده)
82 - Magnetic effects on the solvent properties investigated by molecular dynamics simulation (چکیده)
83 - Conformation, molecular structure, and intramolecular hydrogen bonding of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione (چکیده)
84 - Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene (چکیده)
85 - A CSD analysis on H-bond patterns from phosphoric triamides to their coordination compounds, new complexes with (tBuNH)3PO ligand (PO): Cl2Ph2Sn(PO)2 and Fe(PO)2(NO3)3 (چکیده)
86 - Conformational analysis, intramolecular hydrogen bonding, and vibrational assignment of 4,4-dimethyl-1-phenylpentane-1,3-dione (چکیده)
87 - Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers (چکیده)
88 - Theoretical Study on the Microsolvation of Alanin at the X3LYP Level (چکیده)
89 - Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 1,2-bis (monochloroacetyl) cyclopentadiene (چکیده)
90 - Analysis of N—H…O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database (چکیده)
91 - Structure and vibrational analysis of methyl 3-amino-2-butenoate (چکیده)
92 - Structure, vibrational assignment, and NMR spectroscopy of 1,2-bis (dichloroacetyl) cyclopentadiene (چکیده)
93 - Two new XP(O)[NHC(CH3)3]2 phosphoramidates, with X = (CH3)2N and [(CH3)3CNH]2P(O)(O) (چکیده)
94 - Density functional theory study of dipicolinic acid intramolecular hydrogen bonding (چکیده)
95 - Synthesis and Theoretical Study of Intramolecular Hydrogen Bond at Two Possible Positions in Pyrazolo[1,2-b]phthalazine (چکیده)
96 - Characterization and Crystal Structure of Trans-Dichloro(Bis-Thiocarbohydrazide) Cadmium(II) (چکیده)
97 - Transport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube (چکیده)
98 - Two new CuII 1D-coordination polymers containing 1,4-pyrazine-2,3-dicarboxylic acid, 2-aminopyridine, and 5-bromo-6-methyl-2-(4-methylpiperazine-1-yl)pyrimidine-4-amine: X-ray crystal structure, spectroscopic and magnetic studies (چکیده)
99 - Conformational analysis, tautomerization, IR, Raman, and NMR studies of ethyl benzoylacetate (چکیده)
100 - Crystal structure, hydrogen bonds and C-X…p (X=H,F) interactions of a new acetyl phosphorylamidate (چکیده)
101 - Two Novel Chiral Inorganic–Organic Hybrid Materials Containing Preyssler and Wells–Dawson Heteropolyoxometallates with Valine (val), Glycine (gly), and Proline (pro) Amino acids: (Hval)2(Hgly)(H3O)6K5[Na(H2O)P5W30O110].19.5H2O and (Hpro)6[P2W18O62].8H2O (چکیده)
102 - Synthesis, Characterization, Crystal Structure and Solution Phase Studies of a Polymeric SrII Compound (چکیده)
103 - X-Ray structure of a 1D-coordination polymer of copper(II) bearing pyrazine-2,3-dicarboxylic acid and 2-aminopyrimidine (چکیده)
104 - Crystal Structure of Tris(2-hydroxyethyl)ammonium chloride (چکیده)
105 - Synthesis and Characterization of N-dichloroacetyl-N’,N’’ (cyclohexyl methyl) phosphoric triamide (چکیده)
106 - Molecular Dynamics Simulation Studies of Some New Aspects of Structural and Dynamical Properties of n-Butyl Formate at Varying Temperature (چکیده)
107 - Conformations and Intramolecular hydrogen bonding in 3-Bromodibenzoylmethane (چکیده)
108 - Resonance assisted intramolecular hydrogen bonding of 6-hydroxy-6-(2-thienyl)-2-thenoylfulvene (چکیده)
109 - Supramolecular Structure of Calcium(II) Based on Chelidamic Acid An Agreement Between Theoretical and Experimental Studies: (چکیده)
110 - Consideration of C-H…O interaction in the heterocyclicorganic-inorganic hybrid material: tri-prolinium12-phosphomolibdate heteropolyoxometalate (چکیده)
111 - Discussion on the regioselectivity of aminolysis of 5-bromo-2,4- dichloro-6-methylpyrimidine in ethanole (چکیده)
112 - A Brief Review on Structural Concepts of Novel Supramolecular Proton Transfer Compounds and Their Metal Complexes Part(II) (چکیده)
113 - اثر استخلاف گروه فنیل در موقعیت β بر قدرت پیوند هیدروژنی درون مولکولی β دی کتون ها به کمک نظریه تابعی چگال (DFT) (چکیده)
114 - Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione (چکیده)
115 - C–H/p synthon repetitivity in coordination compounds, established from single-crystal and powder diffraction† (چکیده)
116 - Synthesis and Characterization of Tetraprolinium Silicotungstic Acid Tetrahydrate, [L-C5H10NO2]4[SiW12O40].4H2O, As a New Organic-Inorganic Hybrid Based on Polyoxometallates (چکیده)
117 - Different orientations of C=O versus P=O in P(O)NHC(O) skeleton: the first study on an aliphatic diazaphosphorinane with a gauche orientation (چکیده)
118 - Syntheses, crystal, and molecular structures of Mn(II), Zn(II), and Ce(III) compounds and solution studies of Mn(II), Ni(II), Cu(II), Zn(II), Cd(II), and Ce(III) compounds obtained from a suitable proton transfer compound containing bda and pydcH2 (bda 5 butane-1,4-diamine; pydcH2 5 pyridine-2,6-dicarboxylic acid) (چکیده)
119 - Very Strong Centrosymmetric [O...H...O]+ and Asymmetric [O-H…O]+ Hydrogen Bonds In a New POM-Based Hybrid Material (چکیده)
120 - Synthesis, characterization and crystal structure of (C6H5O)2P(O)[NHC6H4(4-CH3)] (چکیده)
121 - Synthesis, Spectroscopic Characterization and Crystal Structure of a New phosphorylamidate[(C6H4(2-CH3)NH)2P(O)(O)(O)P(NH(C6H4(2-CH3)))2] (چکیده)
122 - Syntheses, characterizations, and molecular structures of Ferric and Chromic coordination compound consisting up dipicolinic acid and 2-aminopyridine (چکیده)
123 - Synthesis and characterization of new proton transfer ligand and chromeIII coordination compound (چکیده)
124 - Vibrational assignment of α-cyanoacetylacetone (چکیده)
125 - High-coordinated lanthanum(III) complexes with new mono- and bidentate phosphoryl donors; spectroscopic and structural aspects (چکیده)
126 - Structure, intramolecular hydrogen bonding, and vibrational spectraof 2,2,6,6-tetramethyl-3,5-heptanedione (چکیده)
127 - Spectroscopic Studies of intramolecular H bond in the enol form of -diketones. I. Frequencies assignment “Spectrochim (چکیده)
128 - Experimental and theoretical studies of the triphenyltin(IV) chloride adduct of pyridine-2-ethanol (چکیده)
129 - 2J(P,C) and 3J(P,C) Coupling Constants in Some New Phosphoramidates (چکیده)
130 - The effect of various substituents on the structural parameters of (چکیده)
131 - Spectra and structure of binary azeotropes VI-benzene-methanol (چکیده)
132 - Conformational analysis, tautomerization, IR, Raman, and NMR studies of 3-phenylazo-2,4-pentanedione (چکیده)
133 - Structure and Vibrational assignment of 3,4-diacetyl-2,5-hexanedione (چکیده)
134 - Vibrational Assignment of Trifluorobenzoylacetone (چکیده)
135 - Vibrational assignment of dibenzoylmethane. A density functional theoretical study (چکیده)
136 - Structure and vibrational assignment of 3-nitro-2,4-pentanedione: A densityfunctional theoretical study (چکیده)
137 - Hydrogen bond strength and vibrational assignment of the enolform of 3-(phenylthio)pentane-2,4-dione (چکیده)
138 - Conformation, structure, intramolecular hydrogen bonding,and vibrational assignment of 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione (چکیده)
139 - Structure and vibrational assignment of the enol form 1-chloro-1,1-difluoro-pentane-2,4-dione (چکیده)
140 - Intramolecular hydrogen bonding in 3-Methylthio-pentane-2,4-dione (چکیده)
141 - Structure and vibrational assignment of the enol form of 3-chloro-pentane-2,4-dione (چکیده)
142 - Vibrational Assignment and Structure of Benzoylacetone: A Density Functional Theoretical Study (چکیده)
143 - Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations, (چکیده)
144 - Effect of substitution on the intramolecular hydrogen bonding of 4-amino-3-penten-2-one: Ab initio, (چکیده)
145 - Fourier transforms infrared spectra and structure of triformylmethane. A density functional theoretical study (چکیده)
146 - Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione (چکیده)
147 - Conformational stability, molecular structure, and intramolecular hydrogen bonding of thenoyltrifluo (چکیده)
148 - A two-dimensional potential function for bent hydrogen bonded systems.II-6-hydroxy-2- formylfulvene (چکیده)
149 - A two-dimensional double minimum potential function for bent (چکیده)
150 - molecular conformation and intramolecular hydrogen bonding in 4-amino-3-penten-2-one (چکیده)
151 - Vibrational assignment of C2v deuterium substituted pyrimidines (چکیده)