THE STUDY OF THE MUCLEAR SPIN-SPIN COUPLING CONSTANTS BETWEEN DIRECTLY BONDED ATOMS BY NATURAL HYBRID ORBITALS Ⅳ 13C-15N and13C-19F Nuclear Spin-Spin Coupling Constants 1JCN and 1JCF

Chinese Journal of Magnetic Resonance ›› 1994, Vol. 11 ›› Issue (4): 369-375.

Previous Articles Next Articles

THE STUDY OF THE MUCLEAR SPIN-SPIN COUPLING CONSTANTS BETWEEN DIRECTLY BONDED ATOMS BY NATURAL HYBRID ORBITALS Ⅳ ¹³C-¹⁵N and¹³C-¹⁹F Nuclear Spin-Spin Coupling Constants ¹J_CN and ¹J_CF

Hu Zhenmin^1,2, Zhan Changguo²

1. Department of Chemistry, Hubei Normal University, Huangshi 435002;
2. Department of Chemistry, Central China Normal University, Wuhan 430070

Received:1993-08-25 Revised:1994-01-14 Published:1994-12-05 Online:2018-01-20

Abstract

Abstract: The good relationships are presented which permit efficient calculation of the ¹³C-¹⁵N ¹³C -¹³N and ¹³C-¹⁹F nuclear spin-spin coupling constants. The method is applied with with the CNDO/2 molecular orbital approximation and natural hybrid orbitai scheme to a number of substituted hydrocarbons.Generally good agreement with the experimental data supports the idea that the hybridization and bond polarity,and the Fermi contact term are do minant factors in determining carbon-nitrogen and carbon-fluorine spin-spin coupling constants across one bond.This pennits us to interpret and calculate the ¹J_CN and ¹J_CF values based on he simple valence bond theory.

Key words: Nuclear spin-spin coupling, Coupling constant, Natural hybrid orbital, s-Character, Net atomic charge

Hu Zhenmin, Zhan Changguo. THE STUDY OF THE MUCLEAR SPIN-SPIN COUPLING CONSTANTS BETWEEN DIRECTLY BONDED ATOMS BY NATURAL HYBRID ORBITALS Ⅳ ¹³C-¹⁵N and¹³C-¹⁹F Nuclear Spin-Spin Coupling Constants ¹J_CN and ¹J_CF[J]. Chinese Journal of Magnetic Resonance, 1994, 11(4): 369-375.

[1]	Xiao-qing LIN,Shi-jia DU,Hao-lin ZHAN,Yu-qing HUANG,Zhong CHEN. Two-Dimensional Homonuclear Orthogonal-Pattern Phase-Sensitive J-Resolved NMR Spectroscopy Based on Pure Shifts [J]. Chinese Journal of Magnetic Resonance, 2021, 38(4): 448-459.
[2]	SONG Ben-teng, CHU Yue-ying, WANG Ji-qing, ZHENG An-min, DENG Feng. Influences of Intermolecular Interactions on the ¹⁷O Nuclear Magnetic Parameters in Nucleic Acid Bases: A Theoretical Investigation [J]. Chinese Journal of Magnetic Resonance, 2016, 33(3): 378-394.
[3]	XUE Chen，XU Heng*. Theoretical Calculation of 1JCH Based on Atom Charges [J]. Chinese Journal of Magnetic Resonance, 2014, 31(3): 397-406.
[4]	HE Yi-yan, WANG Xiu-mei, LI Fang, CHEN Lei. Determination of ¹H-²⁷Al Dipolar Coupling Constant by ¹H/²⁷Al S-RESIDOR Experiment under Fast MAS [J]. Chinese Journal of Magnetic Resonance, 2013, 30(1): 93-102.
[5]	HUANG Rong-yi; YE Shi-yong. A Theoretical Study on Nuclear Spin-Spin Coupling Constants of C-X (X=H, C) Bonds [J]. Chinese Journal of Magnetic Resonance, 2009, 26(3): 327-334.
[6]	. Characterization of the Terminal Alkyne Group in a Key Intermediate of Cephalotaxine by NMR Spectroscopy [J]. Chinese Journal of Magnetic Resonance, 2008, 25(1): 46-52.
[7]	LI Lin-sheng；LI Yan；LAN Yun-jun；ZHANG Jian-hua. A Brief Review on ¹⁹F NMR [J]. Chinese Journal of Magnetic Resonance, 2007, 24(3): 353-364.
[8]	WU Xue-Mei, YANG Xiao-Hui, LIU Zhi-Qiang, HAN Min, FAN Lei-Gang, LIAO Xian-Wei. Calculation of Nuclear Spin-Spin Coupling Constants of C-F Bonds by A Nonlinear Model and Back Propagation(BP) Neural Network Analysis [J]. Chinese Journal of Magnetic Resonance, 2005, 22(3): 269-276.
[9]	LIAO Xian-Wei, ZHAO Ying, WANG Ying, WU Xue-Mei, DING Fu-Jiang, FAN Zhi-Jin. THEORETICAL STUDY ON NUCLEAR SPIN SPIN COUPLING CONSTANTS OF C-F BONDS [J]. Chinese Journal of Magnetic Resonance, 2004, 21(2): 191-198.
[10]	SONG Hua-Fu, SHI Guang-Ming, XU Geng-Guang, WANG Ting-Zeng. CALCULATION OF NUCLEAR QUADRUPOLE RESONANCE'S PARAMETERS OF AROMATIC NITRO COMPOUNDS WITH HARTREE-FOCK METHOD [J]. Chinese Journal of Magnetic Resonance, 2004, 21(2): 186-190.
[11]	JIN Kun, YIN Zhi-Gang, PENG Qi-Ji, ZAAO De-Feng. STRUCTURE ELUCIDATION AND NMR CHARACTERIZATION OF 5,10-DIHYDROPHENOPHOSPHAZINE DERIVATIVES [J]. Chinese Journal of Magnetic Resonance, 2004, 21(1): 79-85.
[12]	ZHOU Ping1*, AU-YEUNG Steve C. F.2. DETERMINATION OF ROTATIONAL REORIENTATION CORRELATION TIME AND ⁵⁹Co NUCLEAR QUADRUPOLAR COUPLING CONSTANT OF POLYAMMONIUM MACROCYCLIC COBALTICYANIDE SUPERCOMPLEXES IN DILUTE AQUEOUS SOLUTIONS——An Application of Dynamic Laser Light Scattering Method [J]. Chinese Journal of Magnetic Resonance, 2003, 20(4): 319-328.
[13]	LI Yong-jian, WAN Jian, ZHAN Chang-guo*. A THEORETICAL STUDY ON C-H NUCLEAR SPIN-SPIN COUPLING CONSTANTS [J]. Chinese Journal of Magnetic Resonance, 2003, 20(3): 225-230.
[14]	Zhang Xu, Liu Maili. MEASUREMENT OF HOMONUCLEAR COUPLING CONSTANTS USING TWO-DIMENSIONAL MAXIMUM-QUANTUM CORRELATION NMR SPECTROSCOPY (MAXY-NMR) [J]. Chinese Journal of Magnetic Resonance, 1999, 16(4): 302-311.
[15]	Wan Jian, Zhan Changguo. MAXIMUM BOND ORDER HYBRID ORBITAL CALCULATIONS OF THE GEMINAL COUPLING CONSTANTS ²J_CCH IN AROMATIC SYSTEMS [J]. Chinese Journal of Magnetic Resonance, 1999, 16(2): 145-149.

THE STUDY OF THE MUCLEAR SPIN-SPIN COUPLING CONSTANTS BETWEEN DIRECTLY BONDED ATOMS BY NATURAL HYBRID ORBITALS Ⅳ ¹³C-¹⁵N and¹³C-¹⁹F Nuclear Spin-Spin Coupling Constants ¹J_CN and ¹J_CF

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments