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Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
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This article is published in Journal of the American Chemical Society.The article was published on 1990-11-01. It has received 5862 citations till now. The article focuses on the topics: Chemical shift & Atomic orbital.read more
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Supraicosahedral polyhedra in metallaboranes: synthesis and structural characterization of 12-, 15-, and 16-vertex rhodaboranes.
Dipak Kumar Roy,Bijan Mondal,Pritam Shankhari,R. S. Anju,K. Geetharani,Shaikh M. Mobin,Sundargopal Ghosh +6 more
TL;DR: In this article, the synthesis and structural characterization of supraicosahedral rhodaborane clusters are reported, and all the compounds have been characterized by IR, (1)H, (11)B, (13)C NMR spectroscopy in solution, and the solid state structures were established by crystallographic analysis of compounds 1-5.
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Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches
Kestutis Aidas,Andreas Møgelhøj,Hanna Kjær,Christian B. Nielsen,Kurt V. Mikkelsen,Kenneth Ruud,Ove Christiansen,Jacob Kongsted +7 more
TL;DR: The gas-to-aqueous solution shifts of the 17O and 13C NMR isotropic shielding constants for the carbonyl chromophore in formaldehyde and acetone are investigated and supermolecular results based on geometry-optimized molecular structures are presented.
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Investigation of the inhibiting action of O-, S- and N-dithiocarbamato(1,4,8,11-tetraazacyclotetradecane)cobalt(III) complexes on the corrosion of iron in HClO4 acid
TL;DR: In this paper, the inhibiting properties of four macrocyclic cobalt(III) complexes of the general formula [CoIII(Rdtc)cyclam](ClO4)2, where cyclam and Rdtc− refer to 1,4,8,11-tetraazacyclotetradecane and morpholine-, thiomorpholine-, piperazine-, N-methylpiperazine-dithiocarbamates, respectively, have been studied on the corrosion of iron in aerated 0.1 ǫ M H
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Characterization of 5-hydroxy-8-oxo-7,8-dihydroguanosine in the photosensitized oxidation of 8-oxo-7,8-dihydroguanosine and its rearrangement to spiroiminodihydantoin.
TL;DR: The photosensitized oxidation of 2',3',5'-tris-(O-tert-butyldimethylsilyl)-8-oxo-7,8-dihydroguanosine (8-OxoG) with singlet oxygen was studied by low-temperature NMR, and the long-postulated 5-hydroperoxy-8- oxo- 7, 8-diversexine, the last intermediate in the formation
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Detection and evaluation of hydrogen bond strength in nucleic acid base pairs.
TL;DR: Good linear correlations are found for the dependence of some descriptors such as atomic interpenetration and hyperconjugation energy on density at bond critical point, while others like destabilization of H-atom energy, variation in N-H frequency, and NMR parameters correlate in a much worse fashion.