The electric field experienced by the OH group of phenol embedded in the cluster of ammonia molecules depends on the relative orientation of the ammonia molecules, and a critical field of 236 MV cm −1 is essential for the transfer of a proton from phenol to the surrounding ammonia cluster. However, exceptions to this rule were observed, which indicates that the projection of the solvent electric field over the O−H bond is not a definite descriptor of the proton transfer reaction. Therefore, a critical electric field is necessary, but it is not a sufficient condition for the proton abstraction. This, in combination with an adequate solvation of the acceptor ammonia molecule in a triple donor motif that energetically favors the proton transfer process, constitutes necessary and sufficient conditions for the spontaneous proton abstraction. The proton transfer process in phenol-(ammonia) n clusters is statistically favored to occur away from the plane of the phenyl ring and follows a curvilinear path which includes the O−H bond elongation and out-ofplane movement of the proton. Colloquially, this proton transfer can be referred to as a "bend-to-break" process.
The first-principles calculations are performed to study the gas (NH 3 , NO 2 , NO, and N 2 O) sensing properties of pure and doped (B@, Al@, and Ga@) graphene surfaces. Interactions between the gas (NH 3 , NO 2 , NO, and N 2 O) and the graphene surfaces are improved due to the doping on graphene. So, the dopants are carefully chosen to form the Lewis acid−base pairs between the dopants and gas molecules. Formation energy calculations and ab initio molecular dynamics simulations (AIMD) are carried out to evaluate their thermodynamic and thermal stabilities, respectively. The electronic properties of the Al@graphene change significantly when a selective gas molecule (NO 2 ) is adsorbed. Thus, we report that Al@graphene can be a promising material for the highly selective and sensitive semiconductor based gas sensor.
The dissociation of HCl embedded in DMSO clusters was investigated by projecting the solvent electric field along the HCl bond using B3LYP-D3/6-31+G(d) and MP2/6-31+G(d,p) levels of theory. A large number of distinct structures (about 1500) consisting of up to five DMSO molecules were considered in the present work for statistical reliability. The B3LYP-D3 calculations reveal that the dissociation of HCl embedded in DMSO clusters requires a critical electric field of 138 MV cm -1 along the H-Cl bond. However, a large number of exceptions wherein the electric field values much higher than the critical electric field of 137 MV cm -1 did not result in dissociation of HCl in addition to several cases wherein the HCl dissociates with an electric field less than the critical electric field. On the other hand, the MP2 level calculations reveal that the critical electric field for the HCl dissociation is about 181 MV cm -1 with almost no exceptions. The B3LYP-D3 calculations suggest that the dissociation of HCl embedded in DMSO clusters is bistable, which is an artefact, suggesting care must be exercised in interpreting processes proton transfer. The answer to the question raised as the title of this paper is NO.
The dissociation of HCl embedded in DMSO clusters was investigated by projecting the solvent electric field along the HCl bond using B3LYP-D3/6-31+G(d) and MP2/6-31+G(d,p) levels of theory. The B3LYP-D3 calculations reveal that the dissociation of HCl embedded in DMSO clusters requires a critical electric field of 138 MV cm–1 along the H–Cl bond. However, a large number of exceptions wherein the electric field values much higher than the critical electric field of 137 MV cm–1 did not result in dissociation of HCl. On the other hand, the MP2 level calculations reveal that the critical electric field for the HCl dissociation is about 181 MV cm–1 with almost no exceptions. The B3LYP-D3 calculations suggest that the dissociation of HCl embedded in DMSO clusters is bistable, which is an artefact. The answer to the question raised as the title of this paper is NO.
The dissociation of HCl embedded in DMSO clusters was investigated by projecting the solvent electric field along the HCl bond using B3LYP-D3/6-31+G(d) and MP2/6-31+G(d,p) levels of theory. A large number of distinct structures (about 1500) consisting of up to five DMSO molecules were considered in the present work for statistical reliability. The B3LYP-D3 calculations reveal that the dissociation of HCl embedded in DMSO clusters requires a critical electric field of 138 MV cm -1 along the H-Cl bond. However, a large number of
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