Abstract
AbstractA study is made on the influence of the electronegativity and hardness of a group X on the gas‐phase acidities of the first‐ and second‐row hydrides HX. It is shown that these two density functional theory (DFT)‐based global properties are sufficient for the correct description of the gas‐phase acidity sequences, the group hardness being the more important factor and describing the influence of polarizability effects in the charged forms of the acid–base equilibrium. Various calculated properties of the traditional quantum chemical type (Mulliken charges and the MEP) and DFT‐based (local softness), associated with the neutral form of the acid, were found to contain a certain periodicity in their description of the gas‐phases acidities. The gas‐phase acidities (Δ Hacid and ΔGacid values) were also obtained theoretically via quantum statistical thermodynamical calculations at the Hartree–Fock level with the 6‐31 + G* basis set; these calculated acidities were in fair agreement with the experimental ones. © 1995 John Wiley & Sons, Inc.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
