DOI: 10.1071/ch9761635. Structures of simple anions from ab initio molecular orbital calculations

Structures of simple anions from ab initio molecular orbital calculations

10.1071/ch9761635

Crossref journal-article

CSIRO Publishing

Australian Journal of Chemistry (67)

Abstract

Ab initio molecular orbital theory with the minimal STO-3G and split-valence 4-31G basis sets is used to obtain geometries of 18 anions:OH-, NH2-, HF2-, BH4-, BF4-, C22-, CN-, NCN2-, N3-, NO2-, NO3-, 0CCO2-, CO32-, HCOO-, CH3COO-, C2O42-, C4O42- and C(CN)3-. The theoretical results are compared with experimental results from the literature. The STO-3G basis set performs somewhat worse for anions than for neutral molecules. On the other hand, the 4-31G basis set gives good results and predicts bond lengths to within 0.02� for all the molecules considered. Limited information on bond angle predictions suggests that these are of comparable quality to those for neutral molecules. The tricyanomethanide ion is predicted to be planar.

Bibliography

Radom, L. (1976). Structures of simple anions from ab initio molecular orbital calculations. Australian Journal of Chemistry, 29(8), 1635.

Authors 1

L Radom (first)

References 0 Referenced 61

None

Dates

Type	When
Created	14 years, 11 months ago (Sept. 2, 2010, 12:23 a.m.)
Deposited	6 years, 9 months ago (Nov. 21, 2018, 1:26 a.m.)
Indexed	1 year, 1 month ago (July 17, 2024, 6:32 a.m.)
Issued	49 years, 7 months ago (Jan. 1, 1976)
Published	49 years, 7 months ago (Jan. 1, 1976)
Published Print	49 years, 7 months ago (Jan. 1, 1976)

Funders 0

None

BibTeX

@article{Radom_1976, title={Structures of simple anions from ab initio molecular orbital calculations}, volume={29}, ISSN={0004-9425}, url={http://dx.doi.org/10.1071/ch9761635}, DOI={10.1071/ch9761635}, number={8}, journal={Australian Journal of Chemistry}, publisher={CSIRO Publishing}, author={Radom, L}, year={1976}, pages={1635} }

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  "abstract": "<jats:p> Ab initio molecular orbital theory with the minimal STO-3G and split-valence\n4-31G basis sets is used to obtain geometries of 18 anions:OH-,\nNH2-, HF2-, BH4-,\nBF4-, C22-, CN-, NCN2-,\nN3-, NO2-, NO3-,\n0CCO2-, CO32-, HCOO-, CH3COO-,\nC2O42-, C4O42-\nand C(CN)3-. The theoretical results are compared with\nexperimental results from the literature. The STO-3G basis set performs\nsomewhat worse for anions than for neutral molecules. On the other hand, the\n4-31G basis set gives good results and predicts bond lengths to within 0.02\ufffd\nfor all the molecules considered. Limited information on bond angle predictions\nsuggests that these are of comparable quality to those for neutral molecules.\nThe tricyanomethanide ion is predicted to be planar.\n\n\n\n\n </jats:p>",
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