On the nuclear magnetic shielding in the hydrogen molecule

Hameka, Hendrik F.

doi:10.1080/00268975800100261

Cited by 241 publications

(100 citation statements)

References 14 publications

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“…The 1 H-and 13 C-chemical shifts were calculated with the B3LYP/6-311G HF/6-311G optimized geometries by GIAO method [19]. In order to obtain the calculated results comparable with the experimental data, we have transformed the absolute shieldings returned by the program in chemical shifts subtracting to the absolute shielding of TMS and the absolute shieldings of the molecule in exam.…”

Section: Resultsmentioning

confidence: 99%

“…All the structures were fully optimized with the Gaussian 03 program [18]. After the optimization, 1 H-and 13 C-chemical shifts were calculated with GIAO method [19,20], using corresponding TMS shielding calculated at the same theoretical levels as the reference. All the computations were done using an IBM x225 Xeon computer that has 2048 MB ram.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis and GIAO NMR Calculations for Some Novel 4-Heteroarylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1Hand 13C- Chemical Shifts

Yüksek

Čakmak

Sadi

et al. 2005

IJMS

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3-Alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) reacted with 5-methylfuran-2-carboxyaldehyde to afford the corresponding 3-alkyl(aryl)-4-(5-methyl-2-furylmethylenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (2). Four newly synthesized compounds have been characterized by elemental analyses, IR, 1 H-NMR, 13C-NMR and UV spectral data. In addition, isotropic 1 H-and 13 C-nuclear magnetic shielding constants of compounds 3 were calculated by employing the direct implementation of the gaugeincluding-atomic-orbital (GIAO) method at the B3LYP density functional and HF levels of the theory. The geometry of each compound has been optimized using a 6-311G basis set. Nuclear shielding constants were also calculated by using 6-311G basis set. Theoretical values are compared to the experimental data.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Synthesis and GIAO NMR Calculations for Some Novel 4-Heteroarylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1Hand 13C- Chemical Shifts

Yüksek

Čakmak

Sadi

et al. 2005

IJMS

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“…For the DFT calculations we employed the BP86(VWN) functional [16][17][18] with the SG-1 grid [19] for the numerical integrations [20]. NMR calculations were performed using the 6-31G * * [21,22] basis with our linear-scaling method [7,8] at the GIAO-HF [23][24][25][26][27] and GIAO-DFT [28][29][30][31][32][33][34] levels, respectively. Relative NMR shifts are given, unless noted otherwise, with respect to those of a TMS molecule calculated at the same level of theory.…”

Section: Computational Detailsmentioning

confidence: 99%

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

Zienau¹,

Kussmann²,

Ochsenfeld³

2010

Molecular Physics

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“…For CO 2 , CS 2 and CSe 2 , we compare our results with previous nonrelativistic ab initio [17] data and with experiment [29][30][31][32][33][34]. The atomic-orbital-driven (AO-driven) scheme recently introduced by Bast et al [35] for calculating time-dependent molecular properties with one-, two-and four-component relativistic methods is extended to first-order frequency-dependent magnetic perturbations with London atomic orbitals (LAOs) [36][37][38][39][40], thereby ensuring gaugeorigin independence of the calculated results. The present work can also be considered an extension of our recent analytic implementation of Buckingham birefringence [22] to Kohn-Sham (KS) density-functional theory (DFT).…”

mentioning

confidence: 58%

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

et al. 2011

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We present the first relativistic study of the electric-field-gradient induced birefringence (Buckingham birefringence), with application to the series of molecules CX 2 (X = O, S, Se, Te). A recently developed atomicorbital-driven scheme for the calculation of time-dependent molecular properties using one-, two-and four-component relativistic wave functions (Bast et al. in Chem Phys 356:177, 2009) is extended to first-order frequencydependent magnetic-field perturbations, using London atomic orbitals to ensure gauge-origin independent results and to improve basis-set convergence. Calculations are presented at the Hartree-Fock and Kohn-Sham levels of theory and results for CO 2 and CS 2 are compared with previous high-level coupled-cluster calculations. Except for the heaviest member of the series, relativistic effects are small-in particular for the temperature-independent contribution to the birefringence. By contrast, the effects of electron correlation are significant. However, the reliability of standard exchange-correlation functionals in describing Buckingham birefringence remains unclear based on the comparison with high-level coupled-cluster singles-anddoubles calculations.

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On the nuclear magnetic shielding in the hydrogen molecule

Cited by 241 publications

References 14 publications

Synthesis and GIAO NMR Calculations for Some Novel 4-Heteroarylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1Hand 13C- Chemical Shifts

Synthesis and GIAO NMR Calculations for Some Novel 4-Heteroarylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1Hand 13C- Chemical Shifts

Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

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