ISSN:
0192-8651
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The origins of the trends of relatively acidity across and between the first and second period hydrides (BH3, CH4, NH3, H2O, HF, AIH3, SiH4, PH3, H2S, and HCl) were investigated using molecular and subsystem quantum mechanics at the Hartree-Fock (HF)/6-31 + + G **//HF/6-31 + + G ** level of theory. The total deprotonation energies, Δ Eacid, are interpreted in terms of three component processes: Δ E1; deprotonation without electronic and nuclear relaxation; Δ E2, electronic relaxation within the acid geometry; and Δ E3, nuclear relaxation. Δ E1 is given from the electrostatic potential at the acidic proton, Δ E3 + Δ E2 (= Δ E *) is given from the calculated energy of the conjugate anion at the acid geometry. The increased acidity across a given period is shown to be already mostly an inherent property of the acid. © 1996 by John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.7
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