Correlations of 13C-H Coupling Constants JC-H and Bond Angles and Bond Force Angles in Strained Organic Molecules

Cun Yuan Zhao; Wen Shan Duan; Yong Zhang; Xiao Zeng You

doi:10.1039/a706761e

Correlations of ¹³C-H Coupling Constants J_C-H and Bond Angles and Bond Force Angles in Strained Organic Molecules

Cun Yuan Zhao
, Wen Shan Duan
, Yong Zhang
, Xiao Zeng You

Department of Chemistry and Chemical Biology

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

Abstract

The incorporation of the sum of interatomic angle distortion ΣΔθ, the sum of bond force angle distortion ΣΔβ, the C-C-C bond angle θ_ccc and the s-character of C-H bonds has improved the prediction of ¹³C-H coupling constants, J_CH. of strained organic molecules to average deviations of less than 2.0 Hz from experimental values.

Original language	English
Pages (from-to)	156-157
Number of pages	2
Journal	Journal of Chemical Research - Part S
Issue number	3
DOIs	https://doi.org/10.1039/a706761e
State	Published - 1998

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title = "Correlations of 13C-H Coupling Constants JC-H and Bond Angles and Bond Force Angles in Strained Organic Molecules",

abstract = "The incorporation of the sum of interatomic angle distortion ΣΔθ, the sum of bond force angle distortion ΣΔβ, the C-C-C bond angle θccc and the s-character of C-H bonds has improved the prediction of 13C-H coupling constants, JCH. of strained organic molecules to average deviations of less than 2.0 Hz from experimental values.",

author = "Zhao, \{Cun Yuan\} and Duan, \{Wen Shan\} and Yong Zhang and You, \{Xiao Zeng\}",

year = "1998",

doi = "10.1039/a706761e",

language = "English",

pages = "156--157",

number = "3",

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T1 - Correlations of 13C-H Coupling Constants JC-H and Bond Angles and Bond Force Angles in Strained Organic Molecules

AU - Zhao, Cun Yuan

AU - Duan, Wen Shan

AU - Zhang, Yong

AU - You, Xiao Zeng

PY - 1998

Y1 - 1998

N2 - The incorporation of the sum of interatomic angle distortion ΣΔθ, the sum of bond force angle distortion ΣΔβ, the C-C-C bond angle θccc and the s-character of C-H bonds has improved the prediction of 13C-H coupling constants, JCH. of strained organic molecules to average deviations of less than 2.0 Hz from experimental values.

AB - The incorporation of the sum of interatomic angle distortion ΣΔθ, the sum of bond force angle distortion ΣΔβ, the C-C-C bond angle θccc and the s-character of C-H bonds has improved the prediction of 13C-H coupling constants, JCH. of strained organic molecules to average deviations of less than 2.0 Hz from experimental values.

UR - https://www.scopus.com/pages/publications/2542451303

UR - https://www.scopus.com/pages/publications/2542451303#tab=citedBy

U2 - 10.1039/a706761e

DO - 10.1039/a706761e

M3 - Article

AN - SCOPUS:2542451303

SN - 0308-2342

SP - 156

EP - 157

JO - Journal of Chemical Research - Part S

JF - Journal of Chemical Research - Part S

IS - 3

ER -

Correlations of ¹³C-H Coupling Constants J_C-H and Bond Angles and Bond Force Angles in Strained Organic Molecules

Abstract

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