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ID: 69527 - Theoretical study of the 1:1 complexes between carbon monoxide and hypohalous acids
|
1151
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ID: 64964 - Atropisomerism and Axial Chirality in Heteroaromatic Compounds
|
999
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ID: 69637 - [1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring-chain isomerization
|
728
|
|
ID: 31810 - 1,2-4 triazole derivates with cannabinoid properties.
|
692
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|
ID: 247743 - Spontaneous proton transfers induced by beryllium bonds
|
461
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|
ID: 45710 - A simple approach to the tautomerism of aromatic heterocycles
|
444
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|
ID: 243874 - A Spectroscopic study of colchicine in the solid state and in solution by multinuclear magnetic resonance and vibrational circular dichroism
|
442
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|
ID: 58871 - 13C and 15N NMR shieldings of 1,2,4-diazaphospholes in the solid state and in solution
|
431
|
|
ID: 241646 - A silver complex of chloroquine: Synthesis, characterization and structural properties
|
426
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|
ID: 105499 - An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution
|
425
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|
ID: 68519 - Probing 1J(C-F) andnJ(F-F) spin-spin coupling constants for fluoroazines: An Ab initio theoretical investigation
|
422
|
|
ID: 67145 - A theoretical study of the hydrogen bonding properties of H2BNH2: Some considerations on the basis set superposition error issue
|
414
|
|
ID: 66884 - A 13C and 15N experimental NMR and theoretical study of the structure of linear primary aliphatic amines and ammonium salts: From C1 to C18
|
411
|
|
ID: 69076 - Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 potential surfaces: Hydrogen bonds or pnicogen bonds?
|
411
|
|
ID: 85521 - Structures, bonding, and one-bond B-N and B-H spin-spin coupling constants for a series of neutral and anionic five-membered rings containing BN bonds
|
410
|
|
ID: 21707 - Dihydrogen bond cooperativity in (HCCBeH)n clusters
|
404
|
|
ID: 70247 - Molecular complexes of pentazolo[1,2-a]pentazole, N8
|
401
|
|
ID: 76488 - On the existence of α-agostic bonds: Bonding analyses of titanium alkyl complexes
|
401
|
|
ID: 74948 - A comparative ab initio study of SF6⋯X- and CF4⋯X- complexes (X = H, F, Cl, CN, NC, N3 and NCO)
|
400
|
|
ID: 36021 - An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution
|
397
|
|
ID: 77499 - 3-(2-Pyridyl)-[1,2,3]triazolo[1,5-a]pyridines. An experimental and theoretical (DFT) study of the ring-chain isomerization
|
395
|
|
ID: 67599 - 15N-15N spin-spin coupling constants through intermolecular hydrogen bonds in the solid state
|
394
|
|
ID: 248503 - Structure of NH-benzazoles (1H-benzimidazoles, 1H- and 2H-indazoles, 1H- and 2H-benzotriazoles)
|
393
|
|
ID: 34852 - Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene
|
392
|
|
ID: 21513 - Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HFHF
|
389
|
|
ID: 258027 - Experimental and theoretical studies on the rearrangement of 2-oxoazepane α,α-amino acids into 2′-oxopiperidine β2,3,3-amino acids: An example of intramolecular catalysis
|
386
|
|
ID: 68632 - A computational study of the cooperativity in clusters of interhalogen derivatives
|
385
|
|
ID: 44880 - Oxazolidinone cross-alkylation during Evans' asymmetric alkylation reaction
|
382
|
|
ID: 64696 - Multinuclear NMR characterization of cyanuric Fluoride (2,4,6-Trifluoro-1, 3,5-triazine)
|
382
|
|
ID: 99724 - Non-covalent interactions: Complexes of guanidinium with DNA and RNA nucleobases
|
382
|
|
ID: 35471 - Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine)
|
381
|
|
ID: 128925 - Basicity of 1-nitroaryl-4,5-dihydropyrazoles: pKa measurements and theoretical calculations
|
380
|
|
ID: 75964 - Unusual substituent effects on the bonding of iminoboranes
|
380
|
|
ID: 79786 - Study of the reaction of chalcone analogs of dehydroacetic acid and o-aminothiophenol: Synthesis and structure of 1,5-benzothiazepines and 1,4-benzothiazines
|
377
|
|
ID: 255043 - A theoretical and experimental study of the racemization process of hexaaza[5]helicenes
|
375
|
|
ID: 66881 - 31P-31P spin-spin coupling constants for pnicogen homodimers
|
375
|
|
ID: 68628 - 13C and 15N NMR spectra of aminobenzimidazoles in solution and in the solid state
|
375
|
|
ID: 69669 - A computational study of2 JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
|
375
|
|
ID: 350845 - The structure of fosfomycin salts in solution and in the solid state by nuclear magnetic resonance spectroscopy and DFT calculations
|
374
|
|
ID: 77041 - The annular tautomerism of imidazoles and pyrazoles: The possible existence of nonaromatic forms
|
374
|
|
ID: 68651 - An ab initio study of the structures and selected properties of 1,2-dihydro-1,2-azaborine and related molecules
|
372
|
|
ID: 70223 - Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: A computational case study
|
371
|
|
ID: 66864 - The structure of glibenclamide in the solid state
|
367
|
|
ID: 88384 - Orthogonal interactions between nitryl derivatives and electron donors: Pnictogen bonds
|
367
|
|
ID: 67190 - Crystal and molecular structure of three biologically active nitroindazoles
|
365
|
|
ID: 85487 - A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions
|
365
|
|
ID: 35834 - Structure of a 4-nitroso-5-aminopyrazole and its salts: Tautomerism, protonation, and E/Z isomerism
|
364
|
|
ID: 85682 - Topological properties of the electrostatic potential in weak and moderate N⋯H hydrogen bonds
|
364
|
|
ID: 242188 - An experimental and theoretical study of the structure of Lamotrigine in its neutral and protonated forms: Evidence of Lamotrigine enantiomers
|
363
|
|
ID: 35478 - An experimental and DFT analysis of coupling constants in [P-31(CH3)(n)H(4-n)](+) systems where n=0-4 with a note on [N-14(C2H5)(4)](+) and [P-31(C2H5)(4)](+)
|
362
|
|
ID: 66728 - Interplay of F-H ...F hydrogen bonds and P ...N pnicogen bonds
|
362
|
|
ID: 39063 - Imidazole and benzimidazole addition to quinones. Formation of meso and d,l isomers and crystal structure of the d,l isomer of 2,3-Bis(benzimidazol-1'-yl)-1,4-dihydroxybenzene
|
361
|
|
ID: 88876 - The structures of two aldazines: [1,1′-(1E,1′E)- hydrazine-1,2-diylidenebis(methan-1-yl-1- ylidene)dinaphthalen-2-ol] (Lumogen) and 2,2′- (1E,1′E)-hydrazine-1,2-diylidenebis(methan-1- yl-1-ylidene)diphenol (salicylaldazine) in the solid state and in solution
|
361
|
|
ID: 67202 - Determination of the absolute configuration of 1,3,5-triphenyl-4,5- dihydropyrazole enantiomers by a combination of VCD, ECD measurements, and theoretical calculations
|
359
|
|
ID: 79735 - Periodic trends in bond dissociation energies. A theoretical study
|
359
|
|
ID: 256519 - Chiral discrimination in dimers of diphosphines PH2-PH2 and PH2-PHF
|
358
|
|
ID: 4030 - The behavior of 5H-dibenz[b,f]azepine dissolved in sulfuric acid
|
358
|
|
ID: 66947 - A computational study of the conformation of heterocyclic systems related to biphenyl
|
358
|
|
ID: 68630 - 3-(pyridin-2-yl)[l,2,3]triazolo[l,5-a]quinoline: A theoretical and experimental analysis of ring-chain isomerisation
|
358
|
|
ID: 68081 - Conformational analysis of dibenzo[a,e]cyclooctadiene and three related heterocyclic compounds
|
357
|
|
ID: 68707 - A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: Structures, energies, and spin-spin coupling constants
|
357
|
|
ID: 69510 - Theoretical calculations of a model of NOS indazole inhibitors: Interaction of aromatic compounds with Zn-porphyrins
|
357
|
|
ID: 85492 - Cooperative and diminutive unusual weak bonding in F3CX⋯ HMgH⋯Y and F3CX⋯Y⋯HMgH Trimers (X = Cl, Br; Y = HCN, and HNC)
|
356
|
|
ID: 88040 - A theoretical investigation of the mechanism of formation of a simplified analog of the green fluorescent protein (GFP) from a peptide model
|
355
|
|
ID: 67325 - Synthesis and biological evaluation of indazole derivatives
|
353
|
|
ID: 77523 - Ab initio study of the influence of trimer formation on one- And two-bond spin-spin coupling constants across an X-H-Y hydrogen bond: AH:XH:YH3 complexes for A, X =19F, 35Cl and Y =15N, 31P
|
353
|
|
ID: 86065 - The structure of ammonium pyrazolates in the solid state
|
353
|
|
ID: 330147 - Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?
|
351
|
|
ID: 77638 - A theoretical study on the tautomerism of C-carboxylic and methoxycarbonyl substituted azoles
|
350
|
|
ID: 85678 - Benzyl group conformation in 4-benzyl-4-hydroxypiperidines
|
350
|
|
ID: 86005 - Theoretical study of dihydrogen bonds in HnMH⋯HArF and HnMH⋯HKrF complexes (n = 1-3; M = Be, Al, Ga, Si, Ge)
|
350
|
|
ID: 234187 - A theoretical study of the parent NH-benzazoles (benzimidazoles, indazoles and benzotriazoles): Geometries, energies, acidity and basicity, NMR properties and molecular electrostatic potentials
|
349
|
|
ID: 261505 - P···N pnicogen bonds in cationic complexes of F4P+ and F3HP+ with nitrogen bases
|
349
|
|
ID: 76259 - The structure of fluorinated indazoles: The effect of the replacement of a H by a F atom on the supramolecular structure of NH-indazoles
|
348
|
|
ID: 76459 - Effect of dimerization and racemization processes on the electron density and the optical rotatory power of hydrogen peroxide derivatives
|
348
|
|
ID: 248802 - Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges
|
347
|
|
ID: 66867 - The tautomeric structures of 3(5),3′(5′)-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations
|
347
|
|
ID: 75278 - HC=P and H3C-C=P as proton acceptors in protonated complexes containing two phosphorus bases: structures, binding energies, and spin-spin coupling constants
|
347
|
|
ID: 88082 - A theoretical study of the conformation and dynamic properties of 1,5-benzodiazepines and their derivatives
|
347
|
|
ID: 248776 - Open Bis(triazolium) structural motifs as a benchmark to study combined hydrogen- and halogen-bonding interactions in oxoanion recognition processes
|
346
|
|
ID: 68027 - Chiral recognition in self-complexes of diketopiperazine derivatives
|
346
|
|
ID: 68526 - Structural and electronic effects on one-bond spin-spin coupling constants 1 J (B-N), 1 J (B-H), and 1 J (B-F) for complexes of nitrogen bases with BH3 and its fluoro-substituted derivatives
|
346
|
|
ID: 68856 - Energetic vs synergetic stability: A theoretical study
|
346
|
|
ID: 76728 - Spectral assignments and reference data: A 1H, 13C and15N NMR study in solution and in the solid state of six N-substituted pyrazoles and indazoles
|
346
|
|
ID: 21080 - Discrimination of hydrogen-bonded complexes with axial chirality
|
345
|
|
ID: 185372 - A theoretical study of the structure and protonation of Palbociclib (PD 0332991)
|
344
|
|
ID: 64747 - The tautomerism of fluorinated indazolinones in the solid state
|
344
|
|
ID: 88361 - Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol
|
344
|
|
ID: 68304 - Fast degenerate double proton transfer in the solid state between two indazolinone tautomers
|
343
|
|
ID: 68694 - A theoretical and NMR experimental study of N1,N3-di(3-aminoacridin-6-yl)-isophthalamide and N2,N6-di(3-aminoacridin-6-yl)-2,6-dicarboxamide
|
343
|
|
ID: 68752 - Characterizing complexes with F-Li+-F lithium bonds: Structures, binding energies, D spin-spin coupling constants
|
343
|
|
ID: 70051 - Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases
|
343
|
|
ID: 69856 - Application of Free-Wilson matrices to the analysis of the tautomerism and aromaticity of azapentalenes: a DFT study
|
342
|
|
ID: 45742 - Discovery of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1H-1,2,4-triazole, a novel in vivo cannabinoid antagonist containing a 1,2,4-triazole motif
|
341
|
|
ID: 67591 - TDDFT study of the UV-vis spectra of subporphyrazines and subphthalocyanines
|
341
|
|
ID: 69518 - Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
|
341
|
|
ID: 89220 - Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study
|
341
|
|
ID: 105347 - The structure of 1-formyl-3-phenyl-Δ2-pyrazoline in the gas phase (DFT calculations), in solution (NMR) and in the solid state (X-ray crystallography)
|
340
|
|
ID: 117563 - On the reliability of pure and hybrid DFT methods for the evaluation of halogen, chalcogen, and pnicogen bonds involving anionic and neutral electron donors
|
340
|
|
ID: 65187 - Electron density shift description of non-bonding intramolecular interactions
|
340
|
