Erratum: “Nuclear spin–spin coupling in the acetylene isotopomers calculated from <i>ab initio</i> correlated surfaces for J1(C, H), J1(C, C), J2(C, H), and J3(H, H)” [J. Chem. Phys. <b>112</b>, 3735 (2000)]

Wigglesworth, Richard D.; Raynes, W.T.; Kirpekar, Sheela; Oddershede, Jens; Sauer, Stephan P. A.

doi:10.1063/1.1369154

Cited by 38 publications

(16 citation statements)

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“…It seems that this rather poor performance of SOPPA(CCSD) to reproduce numerical experimental values of 1 J(C-1,C-2) in propynal oximes is due to the fact that one of the coupled carbons is that of the triple bond which meets specific computational difficulties at this level of approximation. 16,17 On the other hand, it might be due to the relatively small basis set used for coupled carbons in the present study as well as to the marked solvent effects on 1 J(C,C) involving the sp-hybridized carbons, as reported by Jackowski et al 18 (TMS) and nitromethane, respectively. Carbon-carbon coupling constants were measured from the 13 C satellites in the proton-decoupled 13 C NMR spectra and also using the Figure 2.…”

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confidence: 66%

Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of ¹³C¹H, ¹³C¹³C and ¹⁵N¹H spin–spin coupling constants

Chernyshev

Krivdin

Ларина

et al. 2007

Magnetic Reson in Chemistry

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Configurational assignment of five carbon, silicon and germanium containing propynal oximes has been carried out by means of experimental measurements and high-level ab initio calculations of their 13C-1H, 13C-13C and 15N-1H spin-spin coupling constants. The title compounds were shown to exist in the nonequilibrium mixture of E and Z isomers with the energy difference of less than 0.3 kcal/mol calculated at the MP2/6-311G** level.

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confidence: 66%

Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of ¹³C¹H, ¹³C¹³C and ¹⁵N¹H spin–spin coupling constants

Chernyshev

Krivdin

Ларина

et al. 2007

Magnetic Reson in Chemistry

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“…It must however, be considered that the theoretical results have not taken into account neither the vibrational effects, which can constitute up to 10% of the results, nor solvent effects . One must keep this in mind when comparing the results.…”

Section: Resultsmentioning

confidence: 99%

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants

et al. 2018

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In this article, the RPA(D) and HRPA(D) models for the calculation of linear response functions are presented. The performance of the new RPA(D) and HRPA(D) models is compared to the performance of the established RPA, HRPA, and SOPPA models in calculations of indirect nuclear spin–spin coupling constants using the CCSD model as a reference. The doubles correction offers a significant improvement on both the RPA and HRPA models; however, the improvement is more dramatic in the case of the RPA model. For all coupling types investigated in this study, the results obtained using the HRPA(D) model are comparable in accuracy to those given by the SOPPA model, while requiring between 30% and 90% of the calculation time needed for SOPPA. The RPA(D) model, while of slightly lower accuracy compared to the CCSD model than HRPA(D), offered calculation times of only approximately 25% of those required for SOPPA for all the investigated molecules. © 2018 Wiley Periodicals, Inc.

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“…Therefore, motion of molecular systems, internal rotation of substituents, and vibrations of molecules should be taken into account with a view to obtain appropriate calculated NMR parameters. The contribution of molecular vibrations was estimated by some authors at 10% of the overall value [35,36]. Isotope composition and temperature also exert some effect on the chemical shifts and spinspin coupling constant, so that these factors should also be taken into account.…”

Section: Effect Of Solventmentioning

confidence: 99%

Quantum-chemical calculations of NMR chemical shifts of organic molecules: II. Influence of medium, relativistic effects, and vibrational corrections on phosphorus magnetic shielding constants in the simplest phosphines and phosphine chalcogenides

Chernyshev

Krivdin

2011

Russ J Org Chem

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The influence of solvent nature, relativistic effects, and vibrational corrections on the accuracy of calculation of 31 P chemical shifts of the simplest phosphines, phosphine oxides, phosphine sulfides, and phosphine selenides was studied. Consideration of the above factors at the stage of both geometry optimization and calculation of magnetic shielding constants was found to appreciably improve the accuracy of calculation of 31 P NMR chemical shifts in the series of phosphines and phosphine chalcogenides. * For communication I, see [1].Interest in the chemistry of phosphines and phosphine chalcogenides has increased considerably since late 1980s when direct reaction of red phosphorus with electrophiles in the presence of superbasic catalysts (Trofimov-Gusarova reaction) has been discovered [2]. This reaction made it possible to synthesize previously unknown or difficultly accessible phosphines and phosphine oxides which could be converted into phosphine sulfides and phosphine selenides [3]. The compounds thus obtained exhibited many practically important properties, and some of them are now used in the design of catalysts [4] and for the synthesis of semiconducting nanomaterials [5] and extractants for noble, rare-earth, and transuranium elements [6].In addition, phosphines and phosphine chalcogenides are classical model compounds for stereochemical studies by various physicochemical methods and up-to-date computational methods of quantum chemistry [7]. In this connection, of exceptional interest is development of procedures for theoretical calculations of spin-spin coupling constants and magnetic shielding constants (NMR chemical shifts) for phosphorus nuclei. It is known [8] that these parameters provide unique information on stereochemical structure of organophosphorus compounds.The first communication in the given series [1] was concerned mainly with calculations of 31 P NMR chemical shifts of organophosphorus compounds in the gas phase at different levels of quantum-chemical theory with the use of different basis sets. In the present work we performed a detailed study on the influence of such factors as solvation, relativistic effects, and vibrational corrections on the accuracy of calculation of phosphorus magnetic shielding constants in the series of simplest phosphines, phosphine oxides, phosphine sulfides, and phosphine selenides.All calculations of 31 P NMR chemical shifts were performed for the most favorable conformations of phosphines and phosphine chalcogenides in terms of the well known density functional theory using B3LYP functional [9, 10], following the gauge-invariant atomic orbital approach (GIAO) [11] with the Kutzelnigg IGLO-III basis set [12] (GIAO-B3LYP/IGLO-III). According to our recent data [1], this procedure ensures most accurate calculation of phosphorus chemical shifts. Search for stable conformers (including harmonic vibration analysis of localized stationary points on the potential energy surface) and optimiza-

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Erratum: “Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for J1(C, H), J1(C, C), J2(C, H), and J3(H, H)” [J. Chem. Phys. 112, 3735 (2000)]

Abstract: Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular

Cited by 38 publications

References 0 publications

Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of ¹³C¹H, ¹³C¹³C and ¹⁵N¹H spin–spin coupling constants

Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of ¹³C¹H, ¹³C¹³C and ¹⁵N¹H spin–spin coupling constants

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants

Quantum-chemical calculations of NMR chemical shifts of organic molecules: II. Influence of medium, relativistic effects, and vibrational corrections on phosphorus magnetic shielding constants in the simplest phosphines and phosphine chalcogenides

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Erratum: “Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for J1(C, H), J1(C, C), J2(C, H), and J3(H, H)” [J. Chem. Phys. 112, 3735 (2000)]

Abstract: Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular

Cited by 38 publications

References 0 publications

Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of 13C1H, 13C13C and 15N1H spin–spin coupling constants

Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of 13C1H, 13C13C and 15N1H spin–spin coupling constants

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants

Quantum-chemical calculations of NMR chemical shifts of organic molecules: II. Influence of medium, relativistic effects, and vibrational corrections on phosphorus magnetic shielding constants in the simplest phosphines and phosphine chalcogenides

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Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of ¹³C¹H, ¹³C¹³C and ¹⁵N¹H spin–spin coupling constants

Configurational assignment of carbon, silicon and germanium containing propynal oximes by means of ¹³C¹H, ¹³C¹³C and ¹⁵N¹H spin–spin coupling constants