Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations

Bronisz, K.; Ostafin, M.; Полещук, О. Х.; Mielcarek, Jadwiga; Nogaj, B.

doi:10.1016/j.chemphys.2006.09.001

Cited by 3 publications

(1 citation statement)

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“…Another method is a first-principles calculation based on the Linearized Augmented Plane Wave (LAPW) developed by Blaha et al [10]. To date, ab initio calculations of EFGs have been performed in heavy electronic systems, superconductors, hcp metals, ferroelectrics, etc and are in good agreement with experimental data [11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 94%

Ab initio calculations of nuclear quadrupole resonance frequencies in trichloroacetyl halides: a comparison of DFT and experimental data

Iwase

2020

Mater. Res. Express

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Ab initio calculations of 35 Cl nuclear quadrupole resonance (NQR) frequencies (ν Q ) in trichloroacetyl halides (CCl 3 COHal, where Hal=F, Cl, Br or I) are performed. The estimated ν Q values are compared with experimental values obtained by Gordeev et al [1]. Calculation of the average of 35 Cl NQR frequencies in CCl 3 COCl demonstrated that the difference between the calculated and experimental values are less than 3.1%. This indicates that the density functional theory is a powerful technique that for predicting unknown electronic states before performing experiments. A linear correlation between Hal-C bond length and ν Q is observed. This hence provides a scheme to estimate interatomic distances using NQR frequencies.

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