极性分子键角与键偶极矩的关系

doi:10.3866/PKU.WHXB201604062

Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (7): 1639-1648.doi: 10.3866/PKU.WHXB201604062

• ARTICLE • Previous Articles Next Articles

Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules

Jing-Si CAO,Mei-Ju WEI,Fei-Wu CHEN*()

Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing;Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, P. R. China

Received:2016-01-11 Published:2016-07-08
Contact: Fei-Wu CHEN E-mail:chenfeiwu@ustb.edu.cn
Supported by:
the National Natural Science Foundation of China(21173020);the National Natural Science Foundation of China(21473008)

Abstract

Abstract:

The relationship between the bond angle and bond dipole moment is investigated. The atomic dipole moment corrected Hirshfeld (ADCH) charges are used to calculate the bond dipole moment. The electron localization function and its values at the bond critical points are exploited to analyze the bond′s electronic structures. Through analyzing the data of a series of covalent compounds formed by the IVA (IVA = C, Si, Ge), VA (VA = N, P, As), VIA (VIA = O, S, Se) and VIIA (VIIA = F, Cl, Br) group elements, it is found that, owing to the repulsion of bond dipole moments, the bond angles of these molecules become larger as their corresponding bond dipole moments increase if the bonds′ electronic structures are similar. This observation is also true for the ring molecules studied here, although a stress exists within the ring.

Key words: Polar molecule, Bond angle, Bond dipole moment, Atom charge, Electronic local function

Jing-Si CAO,Mei-Ju WEI,Fei-Wu CHEN. Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules[J]. Acta Phys. -Chim. Sin. 2016, 32(7), 1639-1648. doi: 10.3866/PKU.WHXB201604062

References

1	Miessier G. L. ; Fisher P. J. Tarr D. A. Inorganic Chemistry 5th ed Pearson: New York, 2014.
2	Fan Z. H. ; Chen F. W. Acta Phys. -Chim. Sin 2015, 31, 2064.
2	范志辉陈飞武. 物理化学学报, 2015, 31, 2064.
3	Zhao Q. ; Qi B. Y. ; Wang B. J. ; Chen F. W. Acta Chim. Sin. 2016, 74, 285.
3	赵清; 齐博宇; 王宝金陈飞武. 化学学报, 2016, 74, 285.
4	Zhou G. D. Duan L. Y. Basis of Structural Chemistry 4th ed Perking University Publishing Corporation: Beijing, 2008.
4	周公度; 段连运. 结构化学基础, 第4版北京: 北京大学出版社, 2008.
5	Smith M. B. ; March J. March's Advanced Organic Chemistry: Reactions, Mechanisms, and Structure John Wiley & Sons: Canada, 2007.
6	Companion A. L. Chemical Bonding McGraw-Hill: New York, 1979.
7	Ren X. F. ; Kang G. J. ; Ren A. M. ; He S. Sci. China Chem. 2015, 45, 1042.
7	任雪峰; 康国俊; 任爱民贺帅. 中国科学, 2015, 45, 1042.
8	Gibbs J. H. J. Chem. Phys. 1954, 22, 1460.
9	Burnelle L. ; Coulson C. A. Trans. Faraday Soc. 1957, 53, 403.
10	Nethercot A. H. Chem. Phys. Lett. 1978, 59, 346.
11	Brown S. S. ; Charles L. B. J. Phys. Chem. 1991, 95, 511.
12	Borst D. R. ; Korter T. M. ; Pratt D.W. Chem. Phys. Lett. 2001, 350, 485.
13	Wei M. J. ; Jia D. Q. ; Chen F.W. Acta Phys. -Chim. Sin. 2013, 29, 1441.
13	韦美菊; 贾德强陈飞武. 物理化学学报, 2013, 29, 1441.
14	Sidgwick N. V. ; Powell H. M. Proc. Roy. Soc. A 1940, 176, 153.
15	Gillespie R. J. Inorg. Chem. 1966, 5, 1634.
16	Bader R. F.W. ; Gillespie R. J. ; MacDougall P. J. J. Am. Chem. Soc 1988, 110, 7329.
17	Pauling L. J. Am. Chem. Soc 1932, 54, 3570.
18	Pauling L. The Nature of the Chemical Bond 3rd ed Cornell University Press: Ithaca, New York, 1960.
19	Lu T. ; Chen F.W. Acta Phys. -Chim. Sin 2012, 28, 1.
19	卢天陈飞武. 物理化学学报, 2012, 28, 1.
20	Li Y. N. ; Lü Y. ; Zhou L. C. ; Chen L. ; Li S. M. Acta Phys. -Chim. Sin 2010, 26, 2793.
20	李亚娜; 吕洋; 周立川; 陈理李慎敏. 物理化学学报, 2010, 26, 2793.
21	Hirshfeld F. L. Theor. Chim. Acta 1977, 44, 129.
22	Lu T. ; Chen F.W. J. Theor. Comput. Chem. 2012, 11, 163.
23	Frisch M. J. ; Trucks G.W. ; Schlegel H. B. ; et al Revision D.01; Gaussian Inc.:Wallingford, CT Gaussian 09 2013.
24	Hariharan P. C. ; Pople J. A. Theor. Chem. Acc. 1973, 28, 213.
25	Hehre W. J. ; Ditchfield R. ; Pople J. A. J. Chem. Phys. 1972, 56, 2257.
26	Frisch M. J. ; Pople J. A. ; Binkley J. S. J. Chem. Phys. 1984, 80, 3265.
27	Becke A. D. J. Chem. Phys. 1993, 98, 1372.
28	Lu T. ; Chen F. W. J. Comput. Chem. 2012, 33, 580.
29	Becke A. D. ; Edgecombe K. E. J. Chem. Phys. 1990, 92, 5397.
30	Yao W. Z. ; Lu Z. H. ; Li S. D. Acta Phys. -Chim. Sin 2014, 30, 2233.
30	姚文志; 卢章辉; 李思殿. 物理化学学报, 2014, 30, 2233.
31	Savin A. ; Silvi B. ; Coionna F. Can. J. Chem. 1996, 74, 1088.
32	Lu T. ; Chen F. W. Acta Phys. -Chim. Sin. 2011, 27, 2786.
32	卢天; 陈飞武. 物理化学学报, 2011, 27, 2786.
33	Silvi B. ; Savin A. Nature 1994, 371, 683.
34	Mulliken R. S. J. Chem. Phys. 1955, 23, 1833.
35	Breneman C. M. ; Wiberg K. B. J. Comput. Chem. 1990, 11, 361.
36	Peterson K. A. J. Chem. Phys. 2003, 119, 11099.
37	Schuchardt K. L. ; Didier B. T. ; Elsethagen T. ; Sun L. ; Gurumoorthi V. ; Chase J. ; Li J. ; Windus T. L. J. Chem. Inf. Model. 2007, 47, 1045.

Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 1

Metrics

Recommended 0