Methyl orbital signatures in 2-amino-1-propanol

doi:10.1088/1674-1056/21/7/073103

中国物理B ›› 2012, Vol. 21 ›› Issue (7): 73103-073103.doi: 10.1088/1674-1056/21/7/073103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Methyl orbital signatures in 2-amino-1-propanol

王克栋^a, 段坤杰^b, 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

收稿日期:2011-09-29 修回日期:2012-01-06 出版日期:2012-06-01 发布日期:2012-06-01
基金资助:
Project supported by the Foundation of Henan Educational Committee, China (Grant No. 2011A140015).

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

Received:2011-09-29 Revised:2012-01-06 Online:2012-06-01 Published:2012-06-01
Contact: Wang Ke-Dong E-mail:wangkd@htu.cn
Supported by:
Project supported by the Foundation of Henan Educational Committee, China (Grant No. 2011A140015).

摘要/Abstract

摘要： 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.

关键词: electron density distribution, orbital signature of methyl, molecular orbital

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.

Key words: electron density distribution, orbital signature of methyl, molecular orbital

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

31.15.xw (Valence bond calculations) 31.70.-f (Effects of atomic and molecular interactions on electronic structure)

王克栋, 段坤杰, 刘玉芳. Methyl orbital signatures in 2-amino-1-propanol[J]. 中国物理B, 2012, 21(7): 73103-073103.

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[J]. Chin. Phys. B, 2012, 21(7): 73103-073103.

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Methyl orbital signatures in 2-amino-1-propanol

Methyl orbital signatures in 2-amino-1-propanol

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