Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio 
calculations

Heyd, Jochen; Thiel, Walter; Weber, Wolfgang

doi:10.1016/S0166-1280(96)04743-4

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Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations

Heyd, J., Thiel, W., & Weber, W. (1997). Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations. Journal of Molecular Structure: Theochem, 391(1-2), 125-130. doi:10.1016/S0166-1280(96)04743-4.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0026-CA6E-A Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0026-CA6F-8

Genre: Journal Article

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Creators:
Heyd, Jochen¹, Author
Thiel, Walter¹, Author
Weber, Wolfgang¹, Author

Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22

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Free keywords: Intrinsic reaction coordinate; Inversion barrier; Rotation barrier; Sulfonamide

Abstract: Rotation and inversion barriers in N-methylmethanesulfonamide were calculated using restricted Hartree-Fock and MP2 ab initio methods with 6-31G* and larger basis sets. The two enantiomeric global minima are separated by a single transition state along the minimum energy path. The intrinsic reaction coordinate combines the two necessary motions: rotation and inversion.

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Language(s): eng - English

Dates: Submitted: 1996-03-18Accepted: 1996-06-03Published Online: 1998-03-25Date issued: 1997-02-28

Publication Status: Issued

Pages: 6

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Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1016/S0166-1280(96)04743-4

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Title: Journal of Molecular Structure: Theochem

Other : J. Mol. Struc: THEOCHEM

Source Genre: Journal

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Publ. Info: Amsterdam : Elsevier

Pages: - Volume / Issue: 391 (1-2) Sequence Number: - Start / End Page: 125 - 130 Identifier: ISSN: 0166-1280
CoNE: https://pure.mpg.de/cone/journals/resource/954925482628_1