Aromaticity of Various Possible Isomers of C36X(X=O,NH,S)

Abstract

Abstract:

The topological resonance energy method was applied to all the open structure isomers(both cations and anions) of C₃₆X(X=O,NH,S) to investigate their aromaticity. The calculation results show that: (1) the aromaticity of C₃₆X are higher than C₃₆. (2) The C₃₆X cations with negative resonance energies are predicted to be antiaromatic,whereas the C36X anions with positive resonance energies possess aromatic character. (3) Among the D_6hand D_2disomers of C₃₆,the most stable members are those with heteroatoms X added to the 5-5 bond. The possible way for preparing stable metallofullerenes from the anions of C₃₆X is discussed. The aromaticity of C₃₆X cations and anions are interpreted.

Key words: Topological resonance energy method; Fullerene; C₃₆; Aromaticity

CLC Number:

O641

TrendMD:

Ablikim Kerim. Aromaticity of Various Possible Isomers of C₃₆X(X=O,NH,S)[J]. Chem. J. Chinese Universities, 2006, 27(3): 488.

[1]	WEN Xia-Xia, NAN Shi-Bin, HUANG Ying, REN Tian-Rui, YAO Jian-Hua. Studies of Interaction Between GABA and Mutant GABAaR [J]. Chem. J. Chinese Universities, 2012, 33(12): 2708.
[2]	LI Zuo-Sheng, ZOU Lu-Yi, REN Ai-Min, FENG Ji-Kang. Theoretical Study of the Electronic Spectral Property of Firefly Oxyluciferin Analogues [J]. Chem. J. Chinese Universities, 2012, 33(12): 2757.
[3]	RAO Huan, YANG Wen-Hong, WANG Si-Miao, Kong Bin, LIU Wen-Zhi, LI Xiao-Xia, YANG Xiao-Zhen. Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes [J]. Chem. J. Chinese Universities, 2012, 33(12): 2727.
[4]	GAO Ting, HAN Bo, LI Hui, LI Hong-Zhi, LV Ying-Hua, SU Zhong-Min. Improving the Accuracy of Low Level Quantum Chemical Calculation for Absorption Energies Based on Least Squares Support Vector Machine [J]. Chem. J. Chinese Universities, 2012, 33(12): 2734.
[5]	GAO Si-Meng, HE Hai-Peng, DING Yi-Hong. Theoretical Studies on Small Sn/Pb Single-doped Al₄ Cluster [J]. Chem. J. Chinese Universities, 2012, 33(12): 2739.
[6]	MENG Su-Ci, YIN Xiu-Lian, MA Jing, XIE Ji-Min. Theoretical Studies on Solvent Effects and Intermolecular Interactions of Organic π-Conjugated Ligand in Solutions [J]. Chem. J. Chinese Universities, 2012, 33(11): 2492.
[7]	SU Man-Xiu, WANG Li-Feng, DAI Zhi-Jun, YUAN Zhe-Ming, BAI Lian-Yang. Primary Structural Characterizations of Polypeptide and Antimicrobial Peptides QSAM Modeling [J]. Chem. J. Chinese Universities, 2012, 33(11): 2526.
[8]	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.
[9]	PAN Xian-Chao, MEI Hu, XIE Jiang-An, LÜ Juan, WANG Qing, ZHANG Ya-Lan, TAN Wen. Prediction of TAP Binding Affinity of Peptide and Selection Specificity Using VHSE Descriptors [J]. Chem. J. Chinese Universities, 2012, 33(11): 2556.
[10]	FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung. Theoretical Investigation on the First Hyperpolarizabilities of M⁺@H₆Aza222M'^-·2MeNH₂(M,M'=Li,Na,K) Alkalides [J]. Chem. J. Chinese Universities, 2012, 33(10): 2320.
[11]	LIU Nan-Nan, DING Yi-Hong. Theoretical Studies on the Reaction Mechanism of the Cyclization and Dehydrogenation of Open Metallocene [J]. Chem. J. Chinese Universities, 2012, 33(10): 2303.
[12]	LIU Ying-Zhe, CAI Wen-Sheng, SHAO Xue-Guang. Molecular Dynamics Simulation of Hydrophobin Proteins on the Surface of Single-walled Carbon Nanotubes [J]. Chem. J. Chinese Universities, 2012, 33(09): 2013.
[13]	LIU Nan-Nan, DING Yi-Hong. Theoretical Studies on the Basicity of the Boron-substituted Zeolite Interacted by NH₃ [J]. Chem. J. Chinese Universities, 2012, 33(09): 2043.
[14]	LI Peng, ZHANG Heng-Jun, ZHU Dong-Xia, SHAN Guo-Gang, LIAO Yi, SU Zhong-Min. Synthesis and Photo-electricity Properties of Hydroxyphenyl-pyrimidine Beryllium(Ⅱ) Complex [J]. Chem. J. Chinese Universities, 2012, 33(09): 2056.
[15]	CHENG Fan-Sheng, ZHANG Mao-Qiu, CHENG Fan-Jie, SHENG Ji-Ping, CHEN Jing-Yu, ZHENG Yan-Yan, SHEN Lin. Structure Prediction and Molecular Docking Studies on the Inhibitory Effect of Several Hydrolyzate on a Novel Feruloyl Esterase [J]. Chem. J. Chinese Universities, 2012, 33(08): 1788.

Aromaticity of Various Possible Isomers of C₃₆X(X=O,NH,S)

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments