A theoretical approach to substituent effects: Interaction between directly bonded groups in the isoelectronic series XNH3+, XCH3, and XBH3− |
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Authors: | Addy Pross Leo Radom |
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Affiliation: | Research School of Chemistry, Australian National University, Canberra, A.C.T. 2600, Australia |
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Abstract: | Ab initio molecular orbital theory including full geometry optimization at the 4-31G level is used to examine the interactions between substitutents X(X = Li, BeH, BH2, CH3, NH2, OH and F) and substrates Y(Y = NH3+, CH3, BH3?) in the isoelectronic series XNH3+, XCH3 and XBH3?. The results indicate that the interaction energies are dominated by σ-effects. NH3+ is found to interact favorably with the σ-donors (e.g. Li, BeH and BH2) and unfavorably with the σ-acceptors (e.g. F, OH, NH2). The reverse pattern a observed for XBH3?. The range of interaction energies for XCH3 is considerably smaller than for XNH3+ and XBH3?. |
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Keywords: | Permanent address: Department of Chemistry Ben Gurion University of the Negev Beer Sheva Israel. |
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