Studies on the nature of chemical bonds in boranes I. the four- center bond in diborane

Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (1): 36-42. Previous Articles Next Articles

Original Articles

硼烷分子中化学键性质的研究I.乙硼烷分子中的四中心键

潘道;周伟良;武海顺;刘元隆

华东师范大学化学系

发布日期:1993-01-15

Studies on the nature of chemical bonds in boranes I. the four- center bond in diborane

PAN DAO;ZHOU WEILIANG;WU HAISHUN;LIU YUANLONG

Published:1993-01-15

Abstract

It is demonstrated by means of quantum-chem. an ab initio method, with a Dunning's basis set, that, owing to the s-conjugation effect, the two three-center hydrogen-bridge bonds are fused into a four-center bond. The total bond strength parameters (f) can be used of the four-center bond and of its B-B and B-Hb-B components. f = 0.6407, f(B-B) = 0.1098, And f(B-Bb-b) = 0.3610 are used to express the strength properties of this four-center bond.

Key words: MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, PROTON MAGNETIC RESONANCE SPECTROMETRY, CHEMICAL BONDS, AB INITIO CALCULATION, THERMOCHEMISTRY, DIBORANE, ANISOTROPY

CLC Number:

O627
O641

Cite this article

PAN DAO;ZHOU WEILIANG;WU HAISHUN;LIU YUANLONG. Studies on the nature of chemical bonds in boranes I. the four- center bond in diborane[J]. Acta Chimica Sinica, 1993, 51(1): 36-42.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Xiaoke Hu, Xiaoying Shang, Ping Huang, Wei Zheng, Xueyuan Chen. Polarized Upconversion Luminescence from a Single NaYF₄:Yb³⁺/Er³⁺ Microrod for Orientation Tracking^※ [J]. Acta Chimica Sinica, 2022, 80(3): 244-248.
[2]	Chengqiao Li, Yibo Wang. A Combination Method of Quantum Chemistry and Its Application to the Study of the Effects of Mercury on the Formation of Sulfuric Acid Aerosol [J]. Acta Chimica Sinica, 2021, 79(8): 1065-1072.
[3]	Liu Mingli, Wu Qi, Shi Huifang, An Zhongfu, Huang Wei. Progress of Research on Organic/Organometallic Mechanoluminescent Materials [J]. Acta Chim. Sinica, 2018, 76(4): 246-258.
[4]	Wu Weirong, Yuan Xiaomin, Hou Hua, Wang Baoshan. Theoretical Investigations on the Mechanisms for the Reactions of Sevoflurane Radicals[(CF₃)₂C(·)OCH₂F, (CF₃)₂CHOC(·)HF] with O₂and the OH· Radicals Regeneration [J]. Acta Chim. Sinica, 2018, 76(10): 793-801.
[5]	Lin Yao, Ying Yilun, Gao Rui, Wang Huifeng, Long Yitao. Analysis of Single-entity Anisotropy with a Solid-state Nanopore [J]. Acta Chim. Sinica, 2017, 75(7): 675-678.
[6]	Liu Yingliang, Yang Fan, Wang Jianping. Ultrafast Vibrational Relaxation Dynamics of C=O and C=C Stretching Modes of Ethyl Acetoacetate in Deuterated Water and Cyclohexane [J]. Acta Chimica Sinica, 2013, 71(05): 761-768.
[7]	Wang Kang, Wang Hailong, Mack John, Li Wenjun, Kobayashi Nagao, Jiang Jianzhuang. Chiral Phthalocyanine with Unambiguous Absolute Molecular Structures for Both Enantiomers [J]. Acta Chimica Sinica, 2012, 70(17): 1791-1797.
[8]	Wang Qiong, Ma Haixia, Li Jizhen, Wei Hongjian, Fan Xuezhong. Theoretical Studies on the Relationships between Molecular Structure or Thermodecomposition Parameters and Impact Sensitivity of Azotetrazolate Nonmetallic Salts [J]. Acta Chimica Sinica, 2012, 70(05): 629-634 .
[9]	XIANG Jun, CHU Yan-Qiu, ZHOU Guang-Zhen, GUO Yin-Tao, GUO Ji-Yuan, SHEN Xiang-Qian. Electrospinning Preparation, Structural and Magnetic Properties of Li_{0.5－0.5xZn_xFe_{2.5－0.5xO₄ Nanofibers}} [J]. Acta Chimica Sinica, 2011, 69(20): 2457-2464.
[10]	SONG Wei-Wei, ZHANG Jing, DU Min. Inhibition Performance of Novel Dissymmetric Bisquaternary Ammonium Salt to Q235 Steel in Hydrochloric Acid [J]. Acta Chimica Sinica, 2011, 69(16): 1851-1857.
[11]	ZHAO Fei-Yao, LIU Cui, GONG Li-Dong, YANG Zhong-Zhi. Theoretical Studies on NH₄⁺(H₂O)_n(n＝1～9) in terms of Quantum Chemistry and ABEEM/MM [J]. Acta Chimica Sinica, 2011, 69(10): 1141-1150.
[12]	CHOU Ming-Hua, XIE Wen-Lin, LIU Feng-Ping, CHEN Dong-Chu. A New Method of 3D-QSAR Anlysis for Carbonic Anhydrase II Inhibitors [J]. Acta Chimica Sinica, 2010, 68(24): 2581-2589.
[13]	HU Song-Qing, HU Jian-Chun, FAN Cheng-Cheng, JIA Xiao-Lin, ZHANG Jun, GUO Wen-Yue. Theoretical and Experimental Study of Corrosion Inhibition Performance of New Imidazoline Corrosion Inhibitors [J]. Acta Chimica Sinica, 2010, 68(20): 2051-2058.
[14]	DIAO Dun, XU Da-Hai, CHENG Xin-Lu, YANG Xiang-Dong, SHU Zheng-He. Structure and Potential Energy Function of the Ground State of KH (KD) Molecule [J]. Acta Chimica Sinica, 2010, 68(06): 461-465.
[15]	. Thermal Decomposition Mechanism and Kinetics of N-(phenylacetamido)-N’-(α-naphthylaceto) Thiourea [J]. Acta Chimica Sinica, 2009, 67(8): 838-842.

硼烷分子中化学键性质的研究I.乙硼烷分子中的四中心键

Studies on the nature of chemical bonds in boranes I. the four- center bond in diborane

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments