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Ab Initio Density Functional Theory Study of the Structure and Vibrational Spectra of Cyclohexanone and its Isotopomers
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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/recl.19560750816openalex-snapshot
An electron‐diffraction investigation into the vapours of cyclohexanone and 2‐methylcyclohexanone: Second communication on the molecular structures of ketones
inferredcites →https://doi.org/10.1016/0009-2614(93)e1238-copenalex-snapshot
Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives
inferredcites →https://doi.org/10.1016/0022-2860(80)85272-0openalex-snapshot
The molecular structure of cyclohexanone determined by gas-phase electron diffraction, including microwave data
inferredcites →https://doi.org/10.1016/0166-1280(87)85077-7openalex-snapshot
Ab initio molecular orbital theory
inferredcites →https://doi.org/10.1016/0166-1280(95)04333-8openalex-snapshot
Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals
inferredcites →https://doi.org/10.1021/cr60279a001openalex-snapshot
Normal modes and group frequencies. Conflict or compromise? In-depth vibrational analysis of cyclohexanone
inferredcites →https://doi.org/10.1021/j100096a001openalex-snapshot
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
inferredcites →https://doi.org/10.1021/j100368a020openalex-snapshot
Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane
inferredcites →https://doi.org/10.1021/ja00174a011openalex-snapshot
Theory of vibrational rotational strengths: comparison of a priori theory and approximate models
inferredcites →https://doi.org/10.1021/ja00408a012openalex-snapshot
Optical activity due to isotopic substitution. Vibrational circular dichroism and the absolute configurations of .alpha.-deuterated cyclohexanones
inferredcites →https://doi.org/10.1021/jp9712359openalex-snapshot
Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone
inferredcites →https://doi.org/10.1021/jp971905aopenalex-snapshot
Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: α-Pinene
inferredcites →https://doi.org/10.1021/jp981602wopenalex-snapshot
Vibrational Absorption and Circular Dichroism of Mono- and Dimethyl Derivatives of 6,8-Dioxabicyclo[3.2.1]octane
inferredcites →https://doi.org/10.1063/1.1672499openalex-snapshot
Far-Infrared Spectra of Ring Compounds. V. Ring-Puckering Potential Functions of Some Oxygen-Containing Molecules
inferredcites →https://doi.org/10.1063/1.440336openalex-snapshot
Vibrational optical activity: Comparison of theoretical and experimental results for (+)-(3R)-methylcyclohexanone
inferredcites →https://doi.org/10.1063/1.464304openalex-snapshot
A new mixing of Hartree–Fock and local density-functional theories
inferredcites →https://doi.org/10.1080/00268979609482495openalex-snapshot
Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
inferredcites →https://doi.org/10.1126/science.56.1451.453openalex-snapshot
The American Chemical Society
inferredcites →https://doi.org/10.1139/v83-330openalex-snapshot
Cyclohexanones: evidence of chair inversion and estimate for barriers to planarity from the far-infrared spectra
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Theoretical and experimental studies for the interpretation of vibrational circular dichroism spectra in the CH-stretching overtone region
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Vibrational circular dichroism of tetraphenylporphyrin in peptide complexes? A computational study
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A Confidence Level Algorithm for the Determination of Absolute Configuration Using Vibrational Circular Dichroism or Raman Optical Activity
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Comprehensive Vibrational Spectroscopic Characterization of Nylon‐6 Precursors for Precise Tracking of the Beckmann Rearrangement
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C—H···O hydrogen bonds in liquid cyclohexanone revealed by the νCO splitting and the νC–H blue shift
inferred← citeshttps://doi.org/10.1002/jrs.1554openalex-snapshot
Structural conformation and vibrational spectroscopic studies of 2,6‐bis( p ‐ N , N ‐dimethyl benzylidene)cyclohexanone using density functional theory
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Microwave Spectrum of 2-Methylcyclohexanone
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Philip J. Stephens: A scientific memoir
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Chiral terpenes in different phases: R-(−)-camphorquinone studied by IR–Raman–VCD spectroscopies and theoretical calculations
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Microwave spectrum of 4-ethylcyclohexanone
inferred← citeshttps://doi.org/10.1016/j.optmat.2019.109620openalex-snapshot
Experimental and DFT/TD-DFT approach on photo-physical and NLO properties of 2, 6-bis (4-Chlorobenzylidene) cyclohexanone
inferred← citeshttps://doi.org/10.1016/j.saa.2009.06.007openalex-snapshot
NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory
inferred← citeshttps://doi.org/10.1016/j.saa.2010.09.007openalex-snapshot
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study
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Synergistic catalysis of tungsten disulfide and manganese ions for the degradation of dimethyl disulfide using chlorine dioxide
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Synthesis and NMR spectroscopic conformational analysis of esters of 4-hydroxy-cyclohexanone—the more polar the molecule the more stable the axial conformer
inferred← citeshttps://doi.org/10.1016/j.tetasy.2005.02.033openalex-snapshot
Are the absolute configurations of 2-(1-hydroxyethyl)-chromen-4-one and its 6-bromo derivative determined by X-ray crystallography correct? A vibrational circular dichroism study of their acetate derivatives
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Study of a Novel W–Si Passivation Process for Lithium Copper Foils: Rational Utilization of the Polyhydroxy Structure Based on Sodium Gluconate
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Photochemical Reactions of Cyclohexanone: Mechanisms and Dynamics
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Photophysical Properties of Platinum(II)−Acetylide Complexes: the Effect of a Strongly Electron-Accepting Diimine Ligand on Excited-State Structure
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Conformational Analysis Using ab Initio Vibrational Spectroscopy: 3-Methylcyclohexanone
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Structure, Vibrational Absorption and Circular Dichroism Spectra, and Absolute Configuration of Tröger's Base
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Configurational and Conformational Analysis of Chiral Molecules Using IR and VCD Spectroscopies: Spiropentylcarboxylic Acid Methyl Ester and Spiropentyl Acetate
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Ab Initio Calculation of Amide Carbonyl Stretch Vibrational Frequencies in Solution with Modified Basis Sets. 1. N-Methyl Acetamide
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Thermally Stable Alkylidene Groups on the Surface of β-Mo2C: Relevance to Methane Aromatization and Olefin−Metathesis Catalysis
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Origins of the High Thermal Stability of Alkylidene Groups on the Surface of β-Mo2C
inferred← citeshttps://doi.org/10.1021/jp0753878openalex-snapshot
Enantiospecific Orientation of R–3-Methylcyclohexanone on the Chiral Cu(643)R/S Surfaces
inferred← citeshttps://doi.org/10.1021/la102069aopenalex-snapshot
Adsorption and Decomposition of Cyclohexanone (C6H10O) on Pt(111) and the (2 × 2) and (√3 × √3)R30°-Sn/Pt(111) Surface Alloys
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A microwave spectroscopic and ab initio study of keto–enol tautomerism and isomerism in the cyclohexanone–water complex
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The low-temperature phase III structure and phase transition behaviour of cyclohexanone
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Conformational Analysis in Solution of a Chiral BisoxazolineMolecule: Vibrational Circular Dichroism Spectroscopy and DensityFunctional Theory Study
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Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules
inferred← citeshttps://doi.org/10.1201/9780203913390.ch26openalex-snapshot
Vibrational Circular Dichroism Spectroscopy
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Dipole Moment of 3-Methylcyclohexanone
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Dipole Moments of Methyl - Substituted Cyclohexanone
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