The influence of water molecules on the proton position in H3N–HX (X=F, Cl, Br) complexes

Proton Transfer in the Complex H3N⋅⋅⋅HCl Catalyzed by Encapsulation into a C60 Cage

“…Catalysis by the C 60 cage is a new kind for proton transfer in the complex H 3 N···HCl, in contrast to the catalysis by polar molecule(s) [20][21][22] or an excess electron. [23] The mechanism of the catalysis by the C 60 cage for the protontransfer reaction is explained by two effects: 1) the mutual electrostatic inducement between the C 60 cage and endohedral molecules and 2) the confinement effect that compresses endohedral molecular structures inside the C 60 cage.…”

“…But, in local environmental effects, proton transfer can occur under the action of one or more molecular catalysts. [20][21][22] Recently, Bowen et al interestingly pointed out that an excess electron can also induce the H 3 N···HCl complex to form the ion pair NH 4 + Cl À . [23] These results stimulated us to study theoretically the proton transfer in the complex H 3 N···HCl inside a C 60 cage, which would act as a molecular-scale reaction tank.…”

Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength

“…On the other hand, it has also been reported that binary hydrogen complexes are not dominant structures, since ternary complexes are also important for a thorough analysis of reaction mechanisms [26]. In practice, it is well known that ternary complexes are more stable than binary ones because stronger or multiple hydrogen bonds [27] as well as dihydrogen bonds [28][29][30] are formed, as reported by Jursic [31], Grabowski [32,33], Biczysko and Latajka [34], and others [35,36].…”

Structure activity studies of an analgesic drug tapentadol hydrochloride by spectroscopic and quantum chemical methods

“…The orientation of the N11eH26 is more significant because the formation of hydrogen bonds with the receptor can depend on it [22]. The proton position in the N11eH26/Cl16 bridge is strongly dependent on the polarity of the environment, as shown in the studies on prototypic ammoniaeH/X complexes [23,24]. The optimised structure reveals that chloride ion shows strong interaction towards protonated nitrogen (H26/Cl16 is 1.798 Å).…”