A Theoretical Study of Hyperconjugation of Propene and Methylbenzene

Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (10): 1353.

• Articles • Previous Articles Next Articles

A Theoretical Study of Hyperconjugation of Propene and Methylbenzene

Mo Yi-rong, Wang Nan-qin, Zhang Qian-er

Department of Chemistry, Xiameit University, Xiamen, 361005

Received:1990-03-06 Online:1991-10-24 Published:1991-10-24

Abstract

Abstract: Two hyperconjugated systems, propene and methylbenzene were studied with ab initio method. The result shows that when a methyl participates in the hyperconjugation, the TC-His lengthened and the population of His decreased. The rotation barriers of propene and methylbenzene are 7. 61 and 0. 096 kJ/mol, respectively. The hyperconjugated radical can be considered as a mixed atom with a lone electron pair.stabilities of these configurations can be characterized by.

Key words: Ab initio, Hyperconjugation, Propene, Methylbenzene, Rotation barrier

TrendMD:

Mo Yi-rong, Wang Nan-qin, Zhang Qian-er . A Theoretical Study of Hyperconjugation of Propene and Methylbenzene[J]. Chem. J. Chinese Universities, 1991, 12(10): 1353.

[1]	HU Huimin, CUI Jing, LIU Dandan, SONG Jiaxin, ZHANG Ning, FAN Xiaoqiang, ZHAO Zhen, KONG Lian, XIAO Xia, XIE Zean. Influence of Different Transition Metal Decoration on the Propane Dehydrogenation Performance over Pt/M-DMSN Catalysts [J]. Chem. J. Chinese Universities, 2022, 43(4): 20210815.
[2]	FANG Sheng, LIU Jingjing, DUAN Xuemei, TAO Fuming, LIU Jingyao. Ab initio Calculation and Kinetic Investigation of Monacid-catalyzed Decomposition of Sulfurous Acid [J]. Chem. J. Chinese Universities, 2017, 38(8): 1390.
[3]	XIA Yanyang, BU Tiantong, WANG Licheng, ZHU Wanchun, YANG Xuwei, BAO Qiang, HAO Mengmeng, CHENG Dongdong, WANG Zhenlü. Hydrodealkylation of Trimethylbenzene over Silicon-based Catalyst^† [J]. Chem. J. Chinese Universities, 2016, 37(12): 2215.
[4]	YANG Bai-Qin, LU Guo-Chao, XING Hang, ZHOU Hong-Tao, GAO An-Tao, XIAO Jin-Xin. Interactions Between Sodium p-Perfluorononenyloxy Benzene Sulfonate and Alkyl Quaternary Ammonium Salts [J]. Chem. J. Chinese Universities, 2012, 33(12): 2765.
[5]	QIU Yi-Xiang, WANG Shu-Guang. Theoretical Investigations of Phosphine-stabilization on Gold Cluster ³⁺(R=Me, OMe, H, F, Cl, CN) [J]. Chem. J. Chinese Universities, 2012, 33(11): 2549.
[6]	ZHAO Shu-Tao, YAN Bing^*, LI Rui, GUO Qing-Qun, TIAN Chuan-Jin, LIAN Ke-Yan, PAN Shou-Fu. Spin-orbit ab intio Calculation Studies on C-I Bond Dissociation of C₂F₅I Molecule [J]. Chem. J. Chinese Universities, 2009, 30(1): 170.
[7]	ZHOU Xin¹, MENG Xuan-Yu¹, LI Ming-Xia², PAN Qing-Jiang², ZHANG Hong-Xing¹*. Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes [J]. Chem. J. Chinese Universities, 2008, 29(6): 1239.
[8]	ZHANG Yun-Tao*, LI Li. Quantitative Structure Property Relationship Study on pK_a of Nonmetal Hydrides [J]. Chem. J. Chinese Universities, 2008, 29(2): 374.
[9]	JIAO Yu-Qiu¹, PAN Qing-Jiang^1,2, ZHANG Hong-Xing¹*. Theoretical Study of Excited States Properties of Phenyl Modified [Au(PH₃)]⁺ [J]. Chem. J. Chinese Universities, 2008, 29(2): 389.
[10]	ZHANG Zhi-Jie, LÜ Zhong-Yuan^*, LI Ze-Sheng, SUN Chia-Chung. Theoretical Studies on Conformational Distribution of Poly(vinylidene choloride [J]. Chem. J. Chinese Universities, 2008, 29(11): 2273.
[11]	JIAO Yu-Qiu¹, PAN Qing-Jiang^1,2, ZHANG Hong-Xing¹. Ab initio* Study on Luminescent Mechanism of [Au(PH₃)]⁺ Complexes with Aryl and Alkynyl Ligands [J]. Chem. J. Chinese Universities, 2008, 29(1): 159.
[12]	SUN Xiao-Ying, LI Zhi-Ru*, WU Di, SUN Chia-Chung, TANG Au-Chin. Structures and NLO Properties of Molecular Clusters with Alkali Metal Atom [J]. Chem. J. Chinese Universities, 2007, 28(6): 1110.
[13]	YAN Liu-Ming¹*, JI Xiao-Bo^1,2, ZHU Su-Hua^1,2, LU Wen-Cong¹. Inelastic Tunneling Spectroscopy and Electron-Vibrational Coupling of Molecular Junctions [J]. Chem. J. Chinese Universities, 2007, 28(12): 2381.
[14]	WANG Su-Wen¹, LI An-Yong¹*, TAN Hong-Wei². Theoretical Study on Red and Blue Shifting Hydrogen Bonding Between Pyridine and HCl, CHCl₃ [J]. Chem. J. Chinese Universities, 2007, 28(10): 1962.
[15]	XIONG Jie-Ming¹, GONG Liang-Fa¹*, LI Qian-Shu². Stability and Aromaticity of B₆X^-(X=N, P, As, Sb, Bi) Clusters [J]. Chem. J. Chinese Universities, 2007, 28(10): 1968.

A Theoretical Study of Hyperconjugation of Propene and Methylbenzene

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments