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Modeling NMR Parameters by DFT Methods as an Aid to the Conformational Analysis of cis-Fused 7a(8a)-Methyl Octa(hexa)hydrocyclopenta[d][1,3]oxazines and [3,1]benzoxazines

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1097-458x(199612)34:12<998::aid-omr8>3.0.co;2-7openalex-snapshot

Conformational Analysis. 30-A1H and13C NMR Stereochemical Study onN-Methyl-Substitutedcis- andtrans-Fused Octahydro-2H-1,3- and -3,1-benzoxazines

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Quantum Chemical Modeling of Through-Hydrogen Bond Spin-Spin Coupling in Amides and Ubiquitin

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Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants

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Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

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Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

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Topics in Stereochemistry

inferredcites →https://doi.org/10.1002/chir.10056openalex-snapshot

1H, 13C, and 15N NMR stereochemical study of cis‐fused 7a(8a)‐methyl and 6‐phenyl octa(hexa)hydrocyclopenta[d][1,3]oxazines and [3,1]benzoxazines

inferredcites →https://doi.org/10.1002/jcc.540100208openalex-snapshot

Optimization of parameters for semiempirical methods I. Method

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Optimization of parameters for semiempirical methods II. Applications

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Conformational analysis. XXVII—A 1H and 13C NMR conformational study of cis‐ and trans‐annelated 2‐p‐nitrophenyl‐4,5‐ and ‐5,6‐tetramethyleneper‐hydro‐ and 2‐p‐chlorophenyl‐4,5‐ and ‐5,6‐tetramethylenedihydro‐1,3‐oxazines

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inferredcites →https://doi.org/10.1016/s0040-4020(97)10355-6openalex-snapshot

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Experimental and DFT 1H NMR Study of Conformational Equilibria in trans-4‘,7-Dihydroxyisoflavan-4-ol and trans-Isoflavan-4-ol

inferred← citeshttps://doi.org/10.1021/jo034492kopenalex-snapshot

Conformational Analysis of Sulfur-Containing 6-Deoxy- l -hexose Derivatives by Molecular Modeling and NMR Spectroscopy. A Theoretical Study and Experimental Evidence of Intramolecular Nonbonded Interactions between Sulfur and Oxygen

inferred← citeshttps://doi.org/10.1021/jo035400uopenalex-snapshot

Conformation of the Galactose Ring Adopted in Solution and in Crystalline Form as Determined by Experimental and DFT 1H NMR and Single-Crystal X-ray Analysis

inferred← citeshttps://doi.org/10.1021/jo071129vopenalex-snapshot

Prediction of the 1H and 13C NMR Spectra of α- d -Glucose in Water by DFT Methods and MD Simulations

inferred← citeshttps://doi.org/10.1021/jp0353284openalex-snapshot

Predicting 13C NMR Spectra by DFT Calculations

inferred← citeshttps://doi.org/10.1021/jp2060975openalex-snapshot

Regression Formulas for Density Functional Theory Calculated 1H and 13C NMR Chemical Shifts in Toluene-d8

inferred← citeshttps://doi.org/10.1021/jp805676qopenalex-snapshot

A Joined Theoretical−Experimental Investigation on the 1H and 13C NMR Signatures of Defects in Poly(vinyl chloride)

inferred← citeshttps://doi.org/10.1021/np050004nopenalex-snapshot

Absolute Configuration of Lippifoliane and Africanane Derivatives

inferred← citeshttps://doi.org/10.1021/np070247aopenalex-snapshot

Isolation and Structure Elucidation of Kadlongilactones C−F from Kadsura longipedunculata by NMR Spectroscopy and DFT Computational Methods

inferred← citeshttps://doi.org/10.1021/ol500978kopenalex-snapshot

Isolation and Complete Structural Assignment of Lycopodium Alkaloid Cernupalhine A: Theoretical Prediction and Total Synthesis Validation

inferred← citeshttps://doi.org/10.1038/srep09026openalex-snapshot

New Anti-angiogenic Leading Structure Discovered in the Fruit of Cimicifuga yunnanensis

inferred← citeshttps://doi.org/10.1038/srep24809openalex-snapshot

Enantiomeric Lignans and Neolignans from Phyllanthus glaucus: Enantioseparation and Their Absolute Configurations

inferred← citeshttps://doi.org/10.1039/b505508copenalex-snapshot

Synthesis, characterisation and theoretical calculations of 2,6-diaminopurine etheno derivatives

inferred← citeshttps://doi.org/10.1039/c2cc34676aopenalex-snapshot

Lycopalhine A, a novel sterically congested Lycopodium alkaloid with an unprecedented skeleton from Palhinhaea cernua

inferred← citeshttps://doi.org/10.1039/c2dt31774eopenalex-snapshot

Mononuclear and dinuclear Re( i ) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies

inferred← citeshttps://doi.org/10.1039/c2ra20537hopenalex-snapshot

Epimers vs. inverse epimers: the C-1 configuration in alnumycin A1

inferred← citeshttps://doi.org/10.1039/c3dt52630eopenalex-snapshot

Synthesis, structure and spectroscopic properties of Re( i ) complexes incorporating 5-arylazo-8-hydroxyquinoline: a density functional theory/time-dependent density functional theory investigation

inferred← citeshttps://doi.org/10.1039/c3ob40391bopenalex-snapshot

Conformational regulation of substituted azepanes through selective monofluorination

inferred← citeshttps://doi.org/10.1039/c4ra01078gopenalex-snapshot

Eucalmaidials A and B, phloroglucinol-coupled sesquiterpenoids from the juvenile leaves of Eucalyptus maideni

inferred← citeshttps://doi.org/10.1039/c4ra01249fopenalex-snapshot

A successful DFT calculation of carbon-13 NMR chemical shifts and carbon–fluorine spin–spin coupling constants in (η 6 -fluoroarene)tricarbonylchromium complexes

inferred← citeshttps://doi.org/10.1039/c4ra05699jopenalex-snapshot

Mononuclear rhenium( i ) complexes incorporating 2-(arylazo)phenyl benzyl thioethers: synthesis, structure, spectral, DFT and TDDFT studies

inferred← citeshttps://doi.org/10.1039/c4ra13606copenalex-snapshot

Photophysical property vs. medium: mononuclear, dinuclear and trinuclear Zn( ii ) complexes

inferred← citeshttps://doi.org/10.1039/c4ra15135fopenalex-snapshot

Synthesis, characterization and DFT study of oxorhenium( v ) complexes incorporating quinoline based tridentate ligands

inferred← citeshttps://doi.org/10.1039/c5ob01865jopenalex-snapshot

Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound

inferred← citeshttps://doi.org/10.1039/c5ra05145bopenalex-snapshot

Selective fluorometric detection of F − and Zn( ii ) ions by a N, O coordinating sensor and naked eye detection of Cu( ii ) ions in mixed-aqueous solution

inferred← citeshttps://doi.org/10.1039/c5ra07613gopenalex-snapshot

A reversible turn-off fluorescence probe (HNAPP) for Zn( ii ) ion and inorganic phosphate ions (H 2 P and HP) at physiological pH

inferred← citeshttps://doi.org/10.1039/c5ra08349dopenalex-snapshot

Heteroleptic iridium( iii ) complexes bearing a coumarin moiety: an experimental and theoretical investigation

inferred← citeshttps://doi.org/10.1039/c5ra14298aopenalex-snapshot

Theoretical and experimental investigations on mono-substituted and multi-substituted functional polyhedral oligomeric silsesquioxanes

inferred← citeshttps://doi.org/10.1039/c6re00211kopenalex-snapshot

Automated reaction progress monitoring of heterogeneous reactions: crystallization-induced stereoselectivity in amine-catalyzed aldol reactions

inferred← citeshttps://doi.org/10.1039/c8qo01268gopenalex-snapshot

Highly functionalized cyclohexanone-monocyclic polyprenylated acylphloroglucinols from Hypericum perforatum induce leukemia cell apoptosis

inferred← citeshttps://doi.org/10.1080/00958972.2020.1795842openalex-snapshot

Two hundred times enhancement of emission intensity of a heptadentate acyclic sensor coordinated with Zn2+ion: synthesis, crystal structure and emission properties

inferred← citeshttps://doi.org/10.1080/10406630903385923openalex-snapshot

COMPUTATIONAL STUDIES ON NOVEL ENERGETIC MATERIALS: TETRANITRO-[2,2]PARACYCLOPHANES

inferred← citeshttps://doi.org/10.1080/15421406.2015.1106898openalex-snapshot

Synthesis, characterization, and theoretical studies on N′-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide

inferred← citeshttps://doi.org/10.1107/s0108270110001277openalex-snapshot

4-(9,10-Dihydroacridin-9-ylidene)thiosemicarbazide and its five-membered thiazole and six-membered thiazine derivatives

inferred← citeshttps://doi.org/10.3138/jsp.51.4.10openalex-snapshot

Associated Self-Citations and Propagation Luck Two Problems with Citation Counts

inferred← citeshttps://doi.org/10.3389/fchem.2018.00422openalex-snapshot

α-Glucosidase Inhibitors From the Coral-Associated Fungus Aspergillus terreus

inferred← citeshttps://doi.org/10.3390/molecules28010040openalex-snapshot

Synthesis, Characterization and Biological Investigations of Half-Sandwich Ruthenium(II) Complexes Containing Benzimidazole Moiety

inferred← citeshttps://doi.org/10.3390/sym13091753openalex-snapshot

Can an Intermediate Rate of Nitrogen Inversion Affect Drug Efficacy?

inferred← citeshttps://doi.org/10.5402/2012/274980openalex-snapshot

Formation of 5-Hydroxy-3-methoxy-1,4-naphthoquinone and 8-Hydroxy-4-methoxy-1,2-naphthoquinone from Juglone

inferred← citeshttps://doi.org/10.5402/2012/697156openalex-snapshot

Differentiation between 6- and 7-Membered Rings Based on Theoretical Calculation of NMR Parameters

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