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Title: Substituent effects on the gas-phase acidity of silane

Abstract

In a previous paper, the gas-phase acidities of XH{sub n} compounds (X = C, N, O, F, Si, P, S, Cl) were predicted with ab initio wave functions. At the MP4{sup 2} level of theory with extended basis sets acidities for these species were determined to be within 2 kcal/mol of experimental value. In the present work, with 6-31G(d) geometries and full MP4/MC-311++G{sup 6}(3df,2pd) energies, the effects of CH{sub 3}, NH{sub 2}, OH, F, SiH{sub 3}, PH{sub 2}, SH, and Cl on the gas-phase acidity of silane are examined. Only a few related calculations have been carried out. All calculations were performed with Gaussian86, and all structures were verified as minima by diagonalizing the analytically determined hessians. Only the valence electrons were correlated in the perturbation theory calculations.

Authors:
;  [1];  [2]
  1. North Dakota State Univ., Fargo (USA)
  2. Minot State Univ., ND (USA)
Publication Date:
OSTI Identifier:
7069978
Resource Type:
Journal Article
Journal Name:
Journal of the American Chemical Society; (USA)
Additional Journal Information:
Journal Volume: 111:26; Journal ID: ISSN 0002-7863
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; SILANES; ACIDIFICATION; CALCULATION METHODS; CHLORINE; GAS ANALYSIS; HYDRIDES; HYDROXIDES; MATHEMATICAL MODELS; THEORETICAL DATA; DATA; ELEMENTS; HALOGENS; HYDROGEN COMPOUNDS; INFORMATION; NONMETALS; NUMERICAL DATA; ORGANIC COMPOUNDS; ORGANIC SILICON COMPOUNDS; OXYGEN COMPOUNDS; SILICON COMPOUNDS; 400200* - Inorganic, Organic, & Physical Chemistry; 360603 - Materials- Properties

Citation Formats

Gordon, M S, Volk, D E, and Gano, D R. Substituent effects on the gas-phase acidity of silane. United States: N. p., 1989. Web. doi:10.1021/ja00208a045.
Gordon, M S, Volk, D E, & Gano, D R. Substituent effects on the gas-phase acidity of silane. United States. https://doi.org/10.1021/ja00208a045
Gordon, M S, Volk, D E, and Gano, D R. 1989. "Substituent effects on the gas-phase acidity of silane". United States. https://doi.org/10.1021/ja00208a045.
@article{osti_7069978,
title = {Substituent effects on the gas-phase acidity of silane},
author = {Gordon, M S and Volk, D E and Gano, D R},
abstractNote = {In a previous paper, the gas-phase acidities of XH{sub n} compounds (X = C, N, O, F, Si, P, S, Cl) were predicted with ab initio wave functions. At the MP4{sup 2} level of theory with extended basis sets acidities for these species were determined to be within 2 kcal/mol of experimental value. In the present work, with 6-31G(d) geometries and full MP4/MC-311++G{sup 6}(3df,2pd) energies, the effects of CH{sub 3}, NH{sub 2}, OH, F, SiH{sub 3}, PH{sub 2}, SH, and Cl on the gas-phase acidity of silane are examined. Only a few related calculations have been carried out. All calculations were performed with Gaussian86, and all structures were verified as minima by diagonalizing the analytically determined hessians. Only the valence electrons were correlated in the perturbation theory calculations.},
doi = {10.1021/ja00208a045},
url = {https://www.osti.gov/biblio/7069978}, journal = {Journal of the American Chemical Society; (USA)},
issn = {0002-7863},
number = ,
volume = 111:26,
place = {United States},
year = {Wed Dec 20 00:00:00 EST 1989},
month = {Wed Dec 20 00:00:00 EST 1989}
}