Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Yusuke Yamauchi; Kin Ya Akiba; Hiromi Nakai

doi:10.1246/cl.2007.1120

Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Yusuke Yamauchi, Kin Ya Akiba, Hiromi Nakai^*

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

The energy of a 10-S-3 hypervalent, i.e., N-S-N, bond was theoretically determined to be 60.6kcal/mol using bond energy density analysis with the density functional theory. Upon rotation of the pyrimidine ring of a sulfurane compound, the hypervalent bond is broken. The total energy of the system changes by 15.7kcal/mol. The broken N-S bond is destabilized by 56.5 kcal/mol, while another is stabilized by 44.2 kcal/mol. The results support previous experimental data.

Original language	English
Pages (from-to)	1120-1121
Number of pages	2
Journal	Chemistry Letters
Volume	36
Issue number	9
DOIs	https://doi.org/10.1246/cl.2007.1120
Publication status	Published - 2007 Sept 5

ASJC Scopus subject areas

Chemistry(all)

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title = "Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives",

abstract = "The energy of a 10-S-3 hypervalent, i.e., N-S-N, bond was theoretically determined to be 60.6kcal/mol using bond energy density analysis with the density functional theory. Upon rotation of the pyrimidine ring of a sulfurane compound, the hypervalent bond is broken. The total energy of the system changes by 15.7kcal/mol. The broken N-S bond is destabilized by 56.5 kcal/mol, while another is stabilized by 44.2 kcal/mol. The results support previous experimental data.",

author = "Yusuke Yamauchi and Akiba, {Kin Ya} and Hiromi Nakai",

year = "2007",

month = sep,

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doi = "10.1246/cl.2007.1120",

language = "English",

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AU - Akiba, Kin Ya

AU - Nakai, Hiromi

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Y1 - 2007/9/5

N2 - The energy of a 10-S-3 hypervalent, i.e., N-S-N, bond was theoretically determined to be 60.6kcal/mol using bond energy density analysis with the density functional theory. Upon rotation of the pyrimidine ring of a sulfurane compound, the hypervalent bond is broken. The total energy of the system changes by 15.7kcal/mol. The broken N-S bond is destabilized by 56.5 kcal/mol, while another is stabilized by 44.2 kcal/mol. The results support previous experimental data.

AB - The energy of a 10-S-3 hypervalent, i.e., N-S-N, bond was theoretically determined to be 60.6kcal/mol using bond energy density analysis with the density functional theory. Upon rotation of the pyrimidine ring of a sulfurane compound, the hypervalent bond is broken. The total energy of the system changes by 15.7kcal/mol. The broken N-S bond is destabilized by 56.5 kcal/mol, while another is stabilized by 44.2 kcal/mol. The results support previous experimental data.

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EP - 1121

JO - Chemistry Letters

JF - Chemistry Letters

IS - 9

ER -

Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Abstract

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