Computational ¹⁹⁹Hg NMR

Abstract

Theoretical background and fundamental results dealing with the computation of mercury chemical shifts and spin-spin coupling constants are reviewed with a special emphasis on their stereochemical behavior and applications.

On the Edge of the Known: Extremely Electron‐Rich (Di)Carboranyl Phosphines

“…Furthermore, the value of the 1 J PSe coupling constant for the theoretical compound P(SiH 3 ) 3 Se was recently calculated to be even lower at around 530 Hz. [69] However, earlier experiments found P(SiH 3 ) 3 to be noticeably less nucleophilic than P(CH 3 ) 3 . [70]…”

“…However, our calculations (see Supporting Information for details) and the fact that derivatives with N‐substituents other than H display much higher coupling constants (754 Hz for P(NMeCH 2 CH 2 ) 3 N and 774 Hz for P(NBzCH 2 CH 2 ) 3 N) strongly suggest intermolecular hydrogen bonds (N−H⋅⋅⋅Se) to be responsible for the extremely low value. Furthermore, the value of the 1 J PSe coupling constant for the theoretical compound P(SiH 3 ) 3 Se was recently calculated to be even lower at around 530 Hz [69] . However, earlier experiments found P(SiH 3 ) 3 to be noticeably less nucleophilic than P(CH 3 ) 3 [70] …”

Am Rande des Bekannten: Extrem elektronenreiche (Di)carboranylphosphane

“…Darüber hinaus wurde kürzlich der Wert der 1 J PSe -Kopplungskonstante für die theoretische Verbindung P(SiH 3 ) 3 Se mit etwa 530 Hz als noch niedriger berechnet. [69] Frühere Experimente ergaben jedoch, dass P(SiH 3 ) 3 deutlich weniger nukleophil ist als P(CH 3 ) 3 . [70] Abbildung 4.…”

Tritium NMR: A compilation of data and a practical guide

“…In continuation of our recent survey of computational and experimental NMR of the magnetic isotopes of chemical elements across three small periods of Periodic Table-hydrogen, [1][2][3] lithium, [4] boron, [5] carbon, [6][7][8][9] the latter dealing in particular with natural products [10] and carbohydrates, [11] nitrogen, [12] fluorine, [13] silicon, [14] and phosphorus [15,16] together with heavier p-elementsselenium, [17][18][19] tungsten, [20] tellurium, [17,18,20] thallium, [20] lead, [20] and d-elements-silver, [20] cadmium, [20] platinum, [20] and mercury, [20,21] in the present review we turn to tritium, the heaviest isotope of hydrogen.…”