Molecular Electronegativity in Density Functional Theory(Ⅳ)──Direct Calculations or Charges Distribution and Total Energy in a Macrocvclic Molecule

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (5): 781.

• Articles • Previous Articles Next Articles

Molecular Electronegativity in Density Functional Theory(Ⅳ)──Direct Calculations or Charges Distribution and Total Energy in a Macrocvclic Molecule

WANG Lu-Hong, SHEN Er-Zhong, YANG Zhong-Zhi

Institute of Theoretical Chemistry and National Key Laboratory of Computational Theory Chemistry, jilin University, Changchun 130023

Received:1995-05-29 Online:1996-05-24 Published:1996-05-24

Abstract

Abstract: On the basis of electronegativity expressed in density functional theory and electronegativity equalization principle,the Modified Electronegativity Method(MEEM) has been developed,which allows the direct computations of the atomic charges and total energies in various molecules.As application,the three macrocyclic molecules 18-crown-6,24-crown-8 and 24-cryptand are calculated and quite good results of atomic charges and total energies are obtained as compared with those from the ab initio STO-3G SCFcalculations.

Key words: Density functional theory, Electronegativity, Total energy of a molecule, Charge distribution, Macrocyclic molecule

TrendMD:

WANG Lu-Hong, SHEN Er-Zhong, YANG Zhong-Zhi. Molecular Electronegativity in Density Functional Theory(Ⅳ)──Direct Calculations or Charges Distribution and Total Energy in a Macrocvclic Molecule[J]. Chem. J. Chinese Universities, 1996, 17(5): 781.

[1]	HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane [J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196.
[2]	WONG Honho, LU Qiuyang, SUN Mingzi, HUANG Bolong. Rational Design of Graphdiyne-based Atomic Electrocatalysts： DFT and Self-validated Machine Learning [J]. Chem. J. Chinese Universities, 2022, 43(5): 20220042.
[3]	LIU Yang, LI Wangchang, ZHANG Zhuxia, WANG Fang, YANG Wenjing, GUO Zhen, CUI Peng. Theoretical Exploration of Noncovalent Interactions Between Sc₃C₂@C₈₀ and ［12］Cycloparaphenylene Nanoring [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220457.
[4]	WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. Spectroscopic and Theoretical Studies on 5-Mercapto-1，3，4-thiadiazole-2-thione Microsolvation Clusters [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354.
[5]	ZHOU Chengsi, ZHAO Yuanjin, HAN Meichen, YANG Xia, LIU Chenguang, HE Aihua. Regulation of Silanes as External Electron Donors on Propylene/butene Sequential Polymerization [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220290.
[6]	CHENG Yuanyuan, XI Biying. Theoretical Study on the Fragmentation Mechanism of CH₃SSCH₃ Radical Cation Initiated by OH Radical [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220271.
[7]	MA Lijuan, GAO Shengqi, RONG Yifei, JIA Jianfeng, WU Haishun. Theoretical Investigation of Hydrogen Storage Properties of Sc， Ti， V-decorated and B/N-doped Monovacancy Graphene [J]. Chem. J. Chinese Universities, 2021, 42(9): 2842.
[8]	ZHONG Shengguang, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Theoretical Study on Direct Conversion of CH₄ and CO₂ into Acetic Acid over MCu₂O_x（M = Cu²⁺， Ce⁴⁺， Zr⁴⁺） Clusters [J]. Chem. J. Chinese Universities, 2021, 42(9): 2878.
[9]	HUANG Luoyi, WENG Yueyue, HUANG Xuhui, WANG Chaojie. Theoretical Study on the Structures and Properties of Flavonoids in Plantain [J]. Chem. J. Chinese Universities, 2021, 42(9): 2752.
[10]	WANG Jian, ZHANG Hongxing. Theoretical Study on the Structural-photophysical Relationships of Tetra-Pt Phosphorescent Emitters [J]. Chem. J. Chinese Universities, 2021, 42(7): 2245.
[11]	HU Wei, LIU Xiaofeng, LI Zhenyu, YANG Jinlong. Surface and Size Effects of Nitrogen-vacancy Centers in Diamond Nanowires [J]. Chem. J. Chinese Universities, 2021, 42(7): 2178.
[12]	YANG Yiying, ZHU Rongxiu, ZHANG Dongju, LIU Chengbu. Theoretical Study on Gold-catalyzed Cyclization of Alkynyl Benzodioxin to 8-Hydroxy-isocoumarin [J]. Chem. J. Chinese Universities, 2021, 42(7): 2299.
[13]	ZHENG Ruoxin, ZHANG Igor Ying, XU Xin. Development and Benchmark of Lower Scaling Doubly Hybrid Density Functional XYG3 [J]. Chem. J. Chinese Universities, 2021, 42(7): 2210.
[14]	LIU Yang, LI Qingbo, SUN Jie, ZHAO Xian. Direct Synthesis of Graphene on AlN Substrates via Ga Remote Catalyzation [J]. Chem. J. Chinese Universities, 2021, 42(7): 2271.
[15]	YING Fuming, JI Chenru, SU Peifeng, WU Wei. λ-DFCAS： A Hybrid Density Functional Complete Active Space Self Consistent Field Method [J]. Chem. J. Chinese Universities, 2021, 42(7): 2218.

Molecular Electronegativity in Density Functional Theory(Ⅳ)──Direct Calculations or Charges Distribution and Total Energy in a Macrocvclic Molecule

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments