Methyl orbital signatures in 2-amino-1-propanol

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

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.

Keywords: electron density distribution orbital signature of methyl molecular orbital

Received: 29 September 2011
Revised: 06 January 2012
Accepted manuscript online:

PACS:	31.15.ae	(Electronic structure and bonding characteristics)
	31.15.xw	(Valence bond calculations)
	31.70.-f	(Effects of atomic and molecular interactions on electronic structure)

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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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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