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Methyl orbital signatures in 2-amino-1-propanol |
Wang Ke-Dong(王克栋)a)†, Duan Kun-Jie(段坤杰)b), and Liu Yu-Fang (刘玉芳)a) |
a College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China; b Department of Mathematics and Physics, Henan University of Urban Construction, Pingdingshan 467036, China |
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Abstract Electron density distributions of 2-aminoethanol (2AE) and 2-amino-1-propanol (2AP) are calculated in both the coordinate and the momentum spaces using the B3LYP/TZVP method. Using the dual space analysis, molecular orbital signatures of methyl substituent in 2AP are identified with respect to 2AE. Relaxations of the geometry and the valence orbital in 2AP are found to be due to the insertion of the methyl group. Five orbitals, not four orbitals, are identified as the methyl signatures. They are orbital 5a in the core shell, orbitals 9a and 10a in the inner valence shell, and orbitals 15a and 16a in the outer valence. In the inner valence shell, the attachment of methyl to 2AE causes a splitting of its orbital 8a into orbitals 9a and 10a of 2AP, whereas in the outer valence shell, the methyl group results in the insertion of an additional orbital pair of 15a and 16a. The frontier molecular orbitals 21a, 20a, and 19a are found to have no significant role in the methylation of 2AE.
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Received: 29 September 2011
Revised: 06 January 2012
Accepted manuscript online:
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PACS:
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31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.xw
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(Valence bond calculations)
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31.70.-f
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(Effects of atomic and molecular interactions on electronic structure)
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Fund: Project supported by the Foundation of Henan Educational Committee, China (Grant No. 2011A140015). |
Corresponding Authors:
Wang Ke-Dong
E-mail: wangkd@htu.cn
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Cite this article:
Wang Ke-Dong(王克栋), Duan Kun-Jie(段坤杰), and Liu Yu-Fang (刘玉芳) Methyl orbital signatures in 2-amino-1-propanol 2012 Chin. Phys. B 21 073103
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[1] |
He J Y, Long Z W, Long C Y and Cai S H 2010 Acta Phys. Sin. 59 1651 (in Chinese)
|
[2] |
Jiang M, Guo F J, Yan A Y, Zhang C W and Miao F 2010 Acta Phys. Sin. 59 7743 (in Chinese)
|
[3] |
Ellingsen B H, Marstoll K M and Mollendal H 1978 J. Mol. Struct. 48 9
|
[4] |
Faustoa R, Cacelab C and Duarte M L 2000 J. Mol. Struct. 550--551 365
|
[5] |
Catone D, Turchini S, Contini G, Zema N, Irrera S and Prosperi T 2007 J. Chem. Phys. 127 144312
|
[6] |
Turchini S, Catone D, Contini G, Zema N, Irrera S, Stener M, Tommaso D D, Decleva P and Prosperi T 2009 Chem. Phys. Chem. 10 1839
|
[7] |
Wang K D, Shan X and Chen X J 2009 J. Mol. Struct: Theochem. 909 91
|
[8] |
Wang K D, Miao T J and Liu Y F 2011 Comput. Theor. Chem. 972 39
|
[9] |
Wang K D, Jia Y B, Lai Z J and Liu Y F 2011 Chin. J. Chem. Phys. 24 315
|
[10] |
Wang K D, Zhang J C and Xu G L Inter. J. Quantum Chem. 111 4296
|
[11] |
Falzon C T, Wang F and Pang W N 2006 J. Phys. Chem. B 110 9713
|
[12] |
Frisch M J, Trucks G W, Schlegel H B, et al. 2003 GAUSSIAN 03, Revision B.01, 2003 Gaussian Inc., Pittsburgh, PA
|
[13] |
Becke A D 1993 J. Chem. Phys. 98 5648
|
[14] |
Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
|
[15] |
Godbout N, Salahub D R, Andzelm J and Wimmer E 1992 Can. J. Chem. 70 560
|
[16] |
Falzon C T and Wang F 2005 J. Chem. Phys. 123 214307
|
[17] |
Bawagan A O 1987 Evaluation of Wavefunctions by Electron Momentum Spectroscopy (Ph.D. dissertation) (Vancouver: University of British Columbia)
|
[18] |
Weigold E and McCarthy I E 1991 Rep. Prog. Phys. 54 789
|
[19] |
Weigold E and McCarthy I E 1999 Electron Momentum Spectroscopy (New York: Kluwer Acdemic)
|
[20] |
Maruyama R and Ohno K 2004 J. Phys. Chem. A 108 4211
|
[21] |
Vorobyov I, Yappert M C and DuPr镈 B 2002 J. Phys. Chem. A 106 668
|
[22] |
Penn R E and Curl R F 1971 J. Chem. Phys. 55 651
|
[23] |
Penn R E and Olsen R J 1976 J. Mol. Spectrosc. 62 423
|
[24] |
Ellingsen B H, Marstoll K M and Mollendal H 1978 J. Mol. Struct. 48 9
|
[25] |
Wang K D, Ma P F and Shan X 2011 Chin. Phys. B 20 033102
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