饱和烷烃分子CnH2n+2(n=4-6)的电子动量光谱

doi:10.3866/PKU.WHXB20100924

Abstract

Abstract:

Orbital electron momentum spectroscopies for saturated alkanes C_nH_2n+2(n=4-6) were systematically studied using the B3LYP/TZVP//B3LYP/aug-cc-pVTZ model. The effect of saturated alkanes C_nH_2n+2(n=4-6) isomers on orbital momentum distributions was analyzed. Electronic density distributions of coordinate space were systematically investigated by dual space analysis. The results indicate that the innermost valence orbitals are s-dominated whereas the next innermost valence orbitals exhibit p-dominant orbital profiles. The other valence orbitals are sp-mixed because of strong chemical bonding. The relative intensity of innermost valence orbitals is far larger than that of other orbitals. Furthermore, the relative intensity of n-alkane is larger than that of iso-alkane, which indicates that there is an obvious correlation between the relative intensity and the number ofmigratedmethyls.

Key words: Electron momentumspectroscopy, Dual space analysis, Saturated alkane

YANG Ze-Jin, GUO Yun-Dong, ZHU Zheng-He, YANG Xiang-Dong. ElectronMomentumSpectroscopy for Saturated Alkanes C_nH_2n+2(n=4-6)[J]. Acta Phys. -Chim. Sin. 2010, 26(09), 2523-2528. doi: 10.3866/PKU.WHXB20100924

References

1. Ning, C. G.; Liu, K.; Luo, Z. H.; Zhang, S. F.; Deng, J. K. Chem.Phys. Lett., 2009, 476: 157
2. Takahashi, M. Bull. Chem. Soc. Jpn., 2009, 82: 751
3. Dey, S.; Dixon, A. J.; McCarthy, I. E.; Weigold, E. J. ElectronSpectrosc. Relat. Phenom., 1976, 9: 397
4. Weigold, E.; Dey, S.; Dixon, A. J.; McCarthy, I. E. Chem. Phys.Lett., 1976, 41: 21
5. Clark, S. A. C.; Reddish, T. J.; Brion, C. E.; Davidson, E. R.; Frey,R. F. Chem. Phys., 1990, 143: 1
6. Chen, X. J.; Tian, S. X.; Jia, C. C.; Yu, X. Q.; Yang, B. Y.; Xu, K.Z. Acta Phys. -Chim. Sin., 1998, 14: 490 [陈向军,田善喜,贾昌春, 虞孝麒,杨炳忻,徐克尊. 物理化学学报, 1998, 14: 490]
7. Fan, X. W.; Zhou, S. J.; Zhang, Q. X.; Deng, J. K.; Zheng, Y. Y.;Gao, N. F.; Chen, X. J. Acta Phys. -Chim. Sin., 1998, 14: 573[樊晓伟,周少杰, 张庆祥, 邓景康,郑延友,高乃飞, 陈学俊.物理化学学报, 1998, 14: 573]
8. Pang, W.; Shang, R.; Gao, N.; Zhang, W.; Gao, J.; Deng, J.; Chen,X.; Zheng, Y. Phys. Lett. A, 1998, 248: 230
9. Pang, W. N.; Zhang, W. X.; Gao, N. F.; Shang, R. C.; Deng, J. K.;Chen, X. J. Chin. Phys. Lett., 1998, 15: 648 [庞文宁,张文新, 高乃飞,尚仁成,邓景康, 陈学俊.中国物理快报, 1998, 15: 648]
10. Tian, S. X.; Chen, X. J.; Jia, C. C.; Xu, C. K.; Yang, B. X.; Xu, K.Z.; Shuang, F.; Yang, J. L. J. Phys. B-At. Mol. Opt. Phys., 1998,31: 2055
11. Deng, J. K.; Li, G. Q.; Huang, J. D.; Deng, H.;Wang, X. D.; Wang,F.; He, Y.; Zhang, Y. A.; Ning, C. G.; Gao, N. F.; Wang, Y.; Chen,X. J.; Zheng, Y.; Brion, C. E. Chem. Phys. Lett., 1999, 313: 134
12. Jia, C. C.; Chen, X. J.; Tian, S. X.; Oy, G.; Peng, L. L.; Yang, B.X.; Xu, K. Z.; Yuan, L. F.;Yang, J. L. J. Phys. B-At. Mol. Opt.Phys., 1999, 32: 1515
13. Pang,W. N.; Shang, R. C.; Gao, N. F.; Zhang,W. X.; Chen, X. J.;Zheng, Y.; Brion, C. E. Chem. Phys. Lett., 1999, 299: 207
14. Zheng, Y.; Pang, W. N.; Shang, R. C.; Chen, X. J.; Brion, C. E.;Ghanty, T. K.; Davidson, E. R. J. Chem. Phys., 1999, 111: 9526
15. Deng, J. K.; Li, G. Q.; He, Y.; Huang, J. D.; Deng, H.; Wang, X.D.; Wang, F.; Zhang, Y. A.; Ning, C. G.; Gao, N. F.; Wang, Y.;Chen, X. J.; Zheng, Y. Y. Chin. Phys. Lett., 2000, 17: 795 [邓景康, 李桂琴,何垚,黄建东, 邓慧,王晓东,王芳,张亦安, 宁传刚,高乃飞,王岩,陈学俊, 郑延友.中国物理快报, 2000, 17:795]
16. Pang,W. N.; Gao, J. F.; Ruan, C. J.; Shang, R. C.; Trofimov, A. B.;Deleuze, M. S. J. Chem. Phys., 2000, 112: 8043
17. Brion, C. E.; Cooper, G.; Zheng, Y.; Litvinyuk, I. V.; McCarthy, I.E. Chem. Phys., 2001, 270: 13
18. Deleuze, M. S.; Pang, W. N.; Salam, A.; Shang, R. C. J. Am. Chem.Soc., 2001, 123: 4049
19. Deng, J. K.; Li, G. Q.; He, Y.; Huang, J. D.; Deng, H.;Wang, X.D.; Wang, F.; Zhang, Y. A.; Ning, C. G.; Gao, N. F.; Wang, Y.;Chen, X. J.; Zheng, Y. J. Chem. Phys., 2001, 114: 882
20. Wang, F. J. Phys. Chem. A, 2003, 107: 10199
21. Knippenberg, S.; Huang, Y. R.; Hajgato, B.; Francois, J. P.; Deng,J. K.; Deleuze, M. S. J. Chem. Phys., 2007, 127: 174306
22. Wang, F.; Pang, W. Mol. Simul., 2007, 33: 1173
23. Saha, S.; Wang, F.; Falzon, C. T. J. Chem. Phys., 2005, 123:124315
24. Tian, S. X.; Chen, X. J.; Xu, C. K.; Xu, K. Z.; Yuan, L. F.; Yang, J.L. J. Electron Spectrosc. Relat. Phenom., 1999, 105: 99
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03.Revision C.02.Wallingford, CT: Gaussian Inc., 2004
26. Duffy, P.; Casida, M. E.; Brion, C. E.; Chong, D. P. Chem. Phys.,1992, 165: 183
27. Coulson, C. A. Rev. Mod. Phys., 1960, 32: 170
28. Duffy, P.; Chong, D. P.; Casida, M. E.; Salahub, D. R. Phys. Rev.A, 1994, 50: 4707

[1]	SHEN Li-Ying, WU Xiao-Ming, HUA Yu-Lin, DONG Mu-Sen, YIN Shou-Gen, ZHENG Jia-Jin. Improving the Efficiency of Blue Organic Light-Emitting Diodes by Employing Cs-Derivatives as the n-Dopant [J]. Acta Phys. -Chim. Sin., 2012, 28(06): 1497-1501.
[2]	LIU Xiao-Jun, LIN Tao, CAI Xin-Chen, GAO Shao-Wei, YANG Lei, MA Rui, ZHANG Jin-Yue. State-Specific (Linear-Response)-Polarizable Continuum Models/ Time-Dependent Density Functional Theory Study on the Absorption and Emission Spectra of an Organic Fluorescent Emitter [J]. Acta Phys. -Chim. Sin., 2012, 28(06): 1329-1336.
[3]	YUAN Hai-Xia, PAN Hu-Xiang, WU Yan-Lin, ZHAO Jian-Feng, DONG Wen-Bo. Laser Flash Photolysis Mechanism of Pyrenetetrasulfonate in Aqueous Solution [J]. Acta Phys. -Chim. Sin., 2012, 28(04): 957-962.
[4]	CHEN Jing-Wei, REN Quan, WANG Xin-Qiang, YANG Xu-Dong, LI Ting-Bin, YANG Hong-Liang, ZHU Lu-Yi, ZHANG Jing-Nan, LI Guo-Chao. Third-Order Nonlinear Optical Properties of 1,3-Dithiole-2-thione- 4,5-dithiolate Compounds at Different Wavelengths [J]. Acta Phys. -Chim. Sin., 2012, 28(04): 942-948.
[5]	GUO Yuan-Hui, MEI Qun-Bo, YAN Fang, WANG Ling-Xia, WENG Jie-Na, ZHANG Bin, HUANG Wei. Application of Iridium(III) Complexes in Phosphorescent Chemosensors [J]. Acta Phys. -Chim. Sin., 2012, 28(04): 739-750.
[6]	WU Qi, SU Yu-Feng, SUN Lan, WANG Meng-Ye, WANG Ying-Ying, LIN Chang-Jian. Preparation and Visible Light Photocatalytic Activity of Fe-N Codoped TiO₂ Nanotube Arrays [J]. Acta Phys. -Chim. Sin., 2012, 28(03): 635-640.
[7]	DOU Xi-Hua, ZHAO Wei-Ren, SONG En-Hai, MIN Hua-Chu. Optical Properties and Energy Transfer of Sr_1-x-yMgP₂O₇:xCe³⁺,yTb³⁺ Phosphor under Ultraviolet Excitation [J]. Acta Phys. -Chim. Sin., 2012, 28(03): 699-705.
[8]	ZHANG Rong-Rong, QIN Chao-Chao, LONG Jin-You, YANG Ming-Hui, ZHANG Bing. Ultrafast Predissociation Dynamics of Excited State of Acrylic Acid [J]. Acta Phys. -Chim. Sin., 2012, 28(03): 522-527.
[9]	QIAO Yin-Po, ZHU Zhen-Feng, ZHANG Yan-Bin, LIU Dian-Guang, WANG Bing-Qing, ZHANG Zhi-Chun. Tunable White Emitting in Ternary Ce/Tb/Sm Codoped CaO-B₂O₃-SiO₂ Glasses [J]. Acta Phys. -Chim. Sin., 2012, 28(03): 706-710.
[10]	SHI Lei, JIANG Huan-Feng, YIN Wei, WANG Hua-Hua, WANG Hui, ZHANG Lei, JI Liang-Nian, LIU Hai-Yang. Synthesis, Fluorescence and DNA Photocleavage Activity of Phenothiazine-Corrole Gallium(III) Complexes [J]. Acta Phys. -Chim. Sin., 2012, 28(02): 465-469.
[11]	YAN Bing-Xi, LUO Sheng-Yun, SHEN Jie. Photoelectric Properties of Mo Doped TiO₂ Thin Films Deposited by DC Reactive Magnetron Sputtering [J]. Acta Phys. -Chim. Sin., 2012, 28(02): 381-386.
[12]	ZHENG Li-Si, FENG Miao, ZHAN Hong-Bing. Synthesis of CdS Quantum Dots and Their Optical Limiting Effect [J]. Acta Phys. -Chim. Sin., 2012, 28(01): 208-212.
[13]	TANG Rui-Zhi, LI Hai-Xia, LIU Yan-Cheng, ZHANG Peng, CAO Xi-Yan, WANG Wen-Feng. Laser Flash Photolysis Study on Electron Transfer Oxidation Reaction of Tryptophan or Tyrosine with Triplet State Vitamin K₃ [J]. Acta Phys. -Chim. Sin., 2012, 28(01): 213-216.
[14]	LIN Xiao, WU Ming-Xing, AN Jiang, MIAO Qing-Qing, QIN Da, MA Ting-Li. Optimization of the Photoelectric Performance of Large-Scale All-Flexible Dye-Sensitized Solar Cells [J]. Acta Phys. -Chim. Sin., 2011, 27(11): 2577-2582.
[15]	XIAO Quan-Lan, MENG Jian-Xin, XIE Li-Juan, ZHANG Rui. Near-Infrared Luminescence Enhancement by Co-Doped Bi³⁺ in YVO₄:Yb³⁺ [J]. Acta Phys. -Chim. Sin., 2011, 27(10): 2427-2431.

ElectronMomentumSpectroscopy for Saturated Alkanes C_nH_2n+2(n=4-6)

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

ElectronMomentumSpectroscopy for Saturated Alkanes CnH2n+2(n=4-6)

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

ElectronMomentumSpectroscopy for Saturated Alkanes C_nH_2n+2(n=4-6)