The role of electric field, peripheral chains, and magnetic effects on significant ¹H upfield shifts of the encapsulated molecules in chalcogen-bonded capsules

Abstract

The chalcogen-bonded homo-cavitand and hetero-cavitand AY+AY' capsules (Y, Y' = Se, Te), as well as their encapsulated complexes with one or two guest molecules have been studied theoretically via density...

Theoretical DFT Investigation of Structure and Electronic Properties of η5-Cyclopentadienyl Half-Sandwich Organochalcogenide Complexes

“…It is seen that complex 1 is moderately polar with a dipole moment of 4.74D. The complexes are promising for photovoltaic applications due to their polar character, which may facilitate charge separation [76] and transport properties [77], and remarkable catalytic activity for reactions involving polar intermediates or transition states [78]. The dipole moments of the tellurium-containing complexes are seen to decrease as more electrons are supplied to the C p ring, i.e.…”

Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia

“…For example, the signal of the bridging proton moves downfield by several ppm upon formation of a H-bond, and the degree of this shift is closely related to the strength of the bond. There have been several studies in recent years [43][44][45][65][66][67][68][69][70][71] that suggest that these ideas can be extended to halogen and other related noncovalent bonds.…”

25 years of NICS - much more than nothing!

“…The convenience while applying (vide supra) is sure a very big advantage, especially in combination with a probe not altering the system. The other huge plus for NICS is the wide range of application in organic, [22][23][24][25][26][27][28][29][30] inorganic, [31][32][33][34][35] metal clusters, [36][37][38] carbon-materials, [39][40][41] supramolecular chemistry, [42][43][44][45] bio related chemistry, [46][47][48][49] porphyrine chemistry, [50][51][52][53] chemistry of taylor-made properties, 54 polymer chemistry 55,56 etc. and these topics can again be divided into sub topics, e.g., in organic chemistry like reaction mechanism with aromatic transition states, 8,57,58 Möbius- [59][60][61] and Craig-Möbius 62-65 aromatic systems, chelate systems 66 or to metalla aromatic systems, 65,[67][68]…”