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Theoretical Modeling of Molecular Spectra Parameters of Disubstituted Diacetylenes

https://doi.org/10.1021/ci1003587
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What this work says

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

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The Nature and Analysis of Substitutent Electronic Effects
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Single seed Raman measurements allow taxonomical discrimination of Apiaceae accessions collected in gene banks
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Beiträge zur Kenntniss des Acetenylbenzols
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Can One Assess the π Character of a C–C Bond with the Help of the NMR Spin–Spin Coupling Constants?
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The Properties of Weak and Strong Dihydrogen‐Bonded DH⋅⋅⋅HA Complexes
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Etudes sur les matières végétales volatiles III. Constitution et synthèse du Carlinoxyde
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Bioactivity of falcarinol and the influenceof processing and storage on its content in carrots (Daucus carota L)
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13C13C coupling constants in diacetylene (1,3‐butadiyne) and its bis(triethylsilyl) derivative
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σ ‐ and π ‐electron contributions to the substituent effect: natural population analysis
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Origin of significant solvent effects on 1J(CC) spin–spin coupling in some acetylenes: hydrogen bonding and solvent polarity
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Comparison of different atomic charge schemes for predicting p K a variations in substituted anilines and phenols*
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Substituent effects on the electronic structure and p K a of benzoic acid
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Vibrational spectra of polyacetylenic compounds
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Determination of the molecular structure of diacetylene from high-resolution FTIR spectroscopy
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Basis-set dependence of nuclear spin-spin coupling constants
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Carbon-13 NMR chemical shift—Substituent effect correlations in substituted styrenes
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High-resolution Fourier studies of diacetylene in the regions of the ν4 and ν5 fundamentals
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Vibrational assignment of 1,4-diphenylbutadiyne
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Dynamical study by Raman scattering of the ferroelectric phase transition of the disubstituted diacetylene 1,6-bis(2,4-dinitrophenoxy)-2,4-hexadiyne (DNP)
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The infrared and Raman spectra of dicyanodiacetylene, NCCCCCCN
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The vibrational spectra and force fields of dichloro-, dibromo- and diiododiacetylene
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The i.r. spectrum of sodium diacetylide
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The vibrational spectra of 2,4-hexadiyne (dimethyldiacetylene), 2,4-hexadiyne-d6 and 2,4-hexadiyne-1,1,1-d3
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The linear relationship between the one-bond spin—spin coupling constants 1JCC and the product of the electronegativities Ex·Ey of substituents at the CC triple bond
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One-bond CC spin—spin coupling constants in derivatives of benzene. Non-linearity of 1J(CC) vs substituent electronegativity
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The empirical equilibrium structure of diacetylene
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Non-destructive Raman analyses – polyacetylenes in plants
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Two-dimensional infrared correlation spectroscopic study on thermal polymerization of diphenylbutadiyne
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Identification and quantification of valuable plant substances by IR and Raman spectroscopy
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Photolysis of dicyanodiacetylene in argon matrices
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Coupled-cluster calculations of Raman intensities and their application to N4 and N5−
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Indo calculations of J(CC) and J(CSI) in silyl derivatives of acetylene and diacetylene
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NMR-untersuchungen an einigen 1,3-diinen
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Polyacetylenes in araliaceae: Their chemistry, biosynthesis and biological significance
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Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (σp+)
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One-Bond 13C-13C Spin-Spin Coupling Constants
inferredcites →https://doi.org/10.1016/s0992-4361(98)80009-xopenalex-snapshot
Structural relationships between dicopper diacetylide (Cu-C≡C-C≡C-Cu) and dicopper acetylide (Cu-C≡C-Cu)
inferredcites →https://doi.org/10.1016/s1386-1425(98)00226-1openalex-snapshot
One-bond 13C–13C couplings in diacetylenes: experimental and theoretical studies
inferredcites →https://doi.org/10.1021/cr030081sopenalex-snapshot
Sigma- and Pi-Electron Delocalization: Focus on Substituent Effects
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Calculation of Nuclear Spin−Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence
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Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
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Group electronegativities from the bond critical point model
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Atomic and group electronegativities from the electron-density distributions of molecules
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Fluorine Nuclear Magnetic Resonance Shielding in p-Substituted Fluorobenzenes. The Influence of Structure and Solvent on Resonance Effects
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Field and resonance components of substituent effects
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A Precise Correlation of Nuclear Magnetic Shielding in m- and p-Substituted Fluorobenzenes by Inductive and Resonance Parameters from Reactivity
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In Situ Simultaneous Analysis of Polyacetylenes, Carotenoids and Polysaccharides in Carrot Roots
inferredcites →https://doi.org/10.1021/jf060422dopenalex-snapshot
Structural Changes of Polyacetylenes in American Ginseng Root Can Be Observed in Situ by Using Raman Spectroscopy
inferredcites →https://doi.org/10.1021/jo00180a002openalex-snapshot
Substituent electronegativity parameters
inferredcites →https://doi.org/10.1021/jo0605288openalex-snapshot
An Efficient Computational Approach for the Evaluation of Substituent Constants
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Models for linear acetylide polymers: synthesis and single-crystal x-ray structures of the ruthenium(II) acetylide and diacetylides Ru(CO)2(PEt3)2[(C.tplbond.C)nR]2 (n = 1, R = SiMe3; n = 2, R = SiMe3, H)
inferredcites →https://doi.org/10.1039/b500975hopenalex-snapshot
Spatial tissue distribution of polyacetylenes in carrot root
inferredcites →https://doi.org/10.1039/c39770000578openalex-snapshot
Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH) x
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Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters
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The Non-Degenerate Vibrations of Dimethylacetylene, Diacetylene, and Dimethyldiacetylene
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Spectroscopy of cyanodiacetylene in solid argon and the photochemical generation of isocyanodiacetylene
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Quantum chemical study and infrared spectroscopy of hydrogen-bonded CHCl3–NH3 in the gas phase
inferredcites →https://doi.org/10.1063/1.3054917openalex-snapshot
Enthalpy of formation and anharmonic force field of diacetylene
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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Application of density functional theory to infrared absorption intensity calculations on main group molecules
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
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Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
inferredcites →https://doi.org/10.1063/1.471789openalex-snapshot
A comparison of models for calculating nuclear magnetic resonance shielding tensors
inferredcites →https://doi.org/10.1073/pnas.0602277103openalex-snapshot
The chemistry in circumstellar envelopes of evolved stars: Following the origin of the elements to the origin of life
inferredcites →https://doi.org/10.1103/physrevb.54.7830openalex-snapshot
Infrared intensities and Raman-scattering activities within density-functional theory
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Preparation of Poly(diiododiacetylene), an Ordered Conjugated Polymer of Carbon and Iodine
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α-Haloacetylene and diacetylene alcohols

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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