DOI: 10.1063/1.1678107. Some Features of the CH3NC→CH3CN Potential Surface

Some Features of the CH3NC→CH3CN Potential Surface

10.1063/1.1678107

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Nonempirical self-consistent-field calculations are reported for about 75 points on the potential surface for the CH3NC→CH3CN isomerization. Due to interest in the possible non-RRKM behavior of CH3NC, the magnitude of the barrier to rotation of the methyl group is examined as a function of the reaction coordinate. The transition state or saddle point geometry is determined by minimizing the potential energy with respect to five geometrical parameters and maximizing with respect to a sixth. The geometries of CH3NC and CH3CN are also predicted and found to agree closely with experiment. Finally, it is established that, contrary to semiempirical results, the present theoretical approach does not predict the existence of a relative minimum in the reaction coordinate.

Bibliography

Liskow, D. H., Bender, C. F., & Schaefer, H. F. (1972). Some Features of the CH3NCâCH3CN Potential Surface. The Journal of Chemical Physics, 57(11), 4509â4511.

Authors 3

Dean H. Liskow (first)
Charles F. Bender (additional)
Henry F. Schaefer (additional)

References 13 Referenced 25

10.1021/ja00770a005 / J. Am. Chem. Soc. (1972)
10.1016/0009-2614(71)80378-0 / Chem. Phys. Letters (1971)
{'key': '2024020909432479000_r3'}
10.1063/1.1677967 / J. Chem. Phys. (1972)
{'key': '2024020909432479000_r5'}
{'key': '2024020909432479000_r6'}
{'key': '2024020909432479000_r7'}
10.1021/ja00762a030 / J. Am. Chem. Soc. (1972)
{'key': '2024020909432479000_r9', 'first-page': '2705', 'volume': '94', 'year': '1972', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1972)
10.1021/ja01014a043 / J. Am. Chem. Soc. (1968)
{'key': '2024020909432479000_r11', 'first-page': '1', 'volume': '23', 'year': '1971', 'journal-title': 'Topics Current Chem.'} / Topics Current Chem. (1971)
{'key': '2024020909432479000_r12'}
10.1063/1.1676990 / J. Am. Chem. Phys. (1972)

Dates

Type	When
Created	21 years, 7 months ago (Feb. 6, 2004, 4:02 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:43 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 4:22 a.m.)
Issued	52 years, 9 months ago (Dec. 1, 1972)
Published	52 years, 9 months ago (Dec. 1, 1972)
Published Print	52 years, 9 months ago (Dec. 1, 1972)

Funders 0

None

BibTeX

@article{Liskow_1972, title={Some Features of the CH3NC→CH3CN Potential Surface}, volume={57}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1678107}, DOI={10.1063/1.1678107}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Liskow, Dean H. and Bender, Charles F. and Schaefer, Henry F.}, year={1972}, month=dec, pages={4509–4511} }

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